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COMGENEX-ZINC04607993

 MMsINC code: MMs01152075
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NCCC)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N1CCCCC1
InChI:   InChI=1/C27H37N3O2/c1-3-5-7-10-21-11-13-22(14-12-21)26(31)29-23-15-16-25(30-18-8-6-9-19-30)24(20-23)27(32)28-17-4-2/h11-16,20H,3-10,17-19H2,1-2H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -7.24634  SlogP: 5.80167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332933  Sterimol/B1: 2.72827  Sterimol/B2: 5.04495  Sterimol/B3: 5.47753
  Sterimol/B4: 7.99295  Sterimol/L: 23.449 
 
 Surface and Volume Properties
  Accessible surface: 822.935  Positive charged surface: 600.012  Negative charged surface: 222.923  Volume: 459.625
  Hydrophobic surface: 706.638  Hydrophilic surface: 116.297
 
 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.