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COMGENEX-ZINC06694878

 MMsINC code: MMs01186448
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(Nc1cc2cc(n(c2cc1)Cc1cc(ccc1)C)C(=O)Nc1ccccc1)C1CC1
InChI:   InChI=1/C27H25N3O2/c1-18-6-5-7-19(14-18)17-30-24-13-12-23(29-26(31)20-10-11-20)15-21(24)16-25(30)27(32)28-22-8-3-2-4-9-22/h2-9,12-16,20H,10-11,17H2,1H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.44447  SlogP: 5.86522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451046  Sterimol/B1: 2.14182  Sterimol/B2: 3.67784  Sterimol/B3: 3.88323
  Sterimol/B4: 10.5464  Sterimol/L: 20.6973 
 
 Surface and Volume Properties
  Accessible surface: 726.075  Positive charged surface: 408.658  Negative charged surface: 311.604  Volume: 419.75
  Hydrophobic surface: 599.784  Hydrophilic surface: 126.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.