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NCID-ZINC05411492

MMsINC code: MMs02460241

Type: Neutral
Formula: C27H28N6O4
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1
)cccc2)C(=O)N
InChI:   InChI=1/C27H28N6O4/c28-25(35)22(11-15-13-29-19-7-3-1-5-17(15)19)32-27(37)23(33-26(36)21-9-10-24(34)31-21)12-16-14-30-20-8-4-2-6-18(16)20/h1-8,13-14,21-23,29-30H,9-12H2,(H2,28,35)(H,31,34)(H,32,37)(H,33,36)/t21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.559 g/mol  logS: -4.85788  SlogP: 1.16784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22521  Sterimol/B1: 4.6433  Sterimol/B2: 5.28307  Sterimol/B3: 6.79751
  Sterimol/B4: 8.36823  Sterimol/L: 14.9232 
 
 Surface and Volume Properties
  Accessible surface: 741.588  Positive charged surface: 450.697  Negative charged surface: 285.219  Volume: 464.875
  Hydrophobic surface: 437.686  Hydrophilic surface: 303.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.