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PUBCHEM-ZINC04878493

 MMsINC code: MMs03181230
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(NC(c1[nH]c2cc(C)c(cc2n1)C)c1[nH]c2cc(C)c(cc2n1)C)C
InChI:   InChI=1/C21H23N5O/c1-10-6-15-16(7-11(10)2)24-20(23-15)19(22-14(5)27)21-25-17-8-12(3)13(4)9-18(17)26-21/h6-9,19H,1-5H3,(H,22,27)(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -5.70499  SlogP: 3.99388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103795  Sterimol/B1: 3.55954  Sterimol/B2: 3.72605  Sterimol/B3: 4.89897
  Sterimol/B4: 8.61837  Sterimol/L: 17.4453 
 
 Surface and Volume Properties
  Accessible surface: 652.615  Positive charged surface: 412.096  Negative charged surface: 240.519  Volume: 352.75
  Hydrophobic surface: 552.101  Hydrophilic surface: 100.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.