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COMGENEX-ZINC06722408

 MMsINC code: MMs01193057
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=373.224 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: 0.124837  Sterimol/B1: 2.46257  Sterimol/B2: 4.17184  Sterimol/B3: 4.22214
  Sterimol/B4: 11.8777  Sterimol/L: 17.2306 
 
 Surface and Volume Properties
  Accessible surface: 740.261  Positive charged surface: 522.171  Negative charged surface: 218.09  Volume: 462.5
  Hydrophobic surface: 591.922  Hydrophilic surface: 148.339
 
 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.