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COMGENEX-ZINC04366971

 MMsINC code: MMs01132674
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(N1CCCCC1)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1N(C)C
InChI:   InChI=1/C27H29N3O2/c1-29(2)25-16-15-23(19-24(25)27(32)30-17-7-4-8-18-30)28-26(31)22-13-11-21(12-14-22)20-9-5-3-6-10-20/h3,5-6,9-16,19H,4,7-8,17-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.50295  SlogP: 5.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578662  Sterimol/B1: 2.40448  Sterimol/B2: 2.68597  Sterimol/B3: 5.10084
  Sterimol/B4: 9.11447  Sterimol/L: 20.2823 
 
 Surface and Volume Properties
  Accessible surface: 739.324  Positive charged surface: 482.37  Negative charged surface: 245.44  Volume: 433.375
  Hydrophobic surface: 678.098  Hydrophilic surface: 61.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.