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COMGENEX-ZINC06722409

 MMsINC code: MMs01193058
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(C(C)C)C)c1cc(ccc1)C
InChI:   InChI=1/C27H39N3O2/c1-18(2)14-26(31)28-24-12-13-25(29(7)8)23(16-24)17-30(21(6)19(3)4)27(32)22-11-9-10-20(5)15-22/h9-13,15-16,18-19,21H,14,17H2,1-8H3,(H,28,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=291.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -6.09387  SlogP: 5.99892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221767  Sterimol/B1: 2.42262  Sterimol/B2: 4.36593  Sterimol/B3: 6.36491
  Sterimol/B4: 11.0823  Sterimol/L: 18.0365 
 
 Surface and Volume Properties
  Accessible surface: 744.789  Positive charged surface: 537.503  Negative charged surface: 207.287  Volume: 459.875
  Hydrophobic surface: 617.989  Hydrophilic surface: 126.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.