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COMGENEX-ZINC00749960

 MMsINC code: MMs01127620
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N1CCC(CC1)C)c1cc(NC(=O)C)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C27H35N3O2/c1-20-10-14-30(15-11-20)27(32)25-19-24(28-21(2)31)8-9-26(25)29-16-12-23(13-17-29)18-22-6-4-3-5-7-22/h3-9,19-20,23H,10-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.60278  SlogP: 4.97617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106014  Sterimol/B1: 2.4064  Sterimol/B2: 3.06159  Sterimol/B3: 5.33144
  Sterimol/B4: 10.7308  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 745.654  Positive charged surface: 522.312  Negative charged surface: 223.342  Volume: 445.75
  Hydrophobic surface: 642.805  Hydrophilic surface: 102.849
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.