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COMGENEX-ZINC06689140

 MMsINC code: MMs01184230
Type: Neutral
Formula: C24H33N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CCCCC1)C1CC1
InChI:   InChI=1/C24H33N3O/c1-17-13-18(2)22(19(3)14-17)15-26-12-11-25-23(26)16-27(24(28)20-9-10-20)21-7-5-4-6-8-21/h11-14,20-21H,4-10,15-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=87.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.548 g/mol  logS: -4.72473  SlogP: 5.46076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120245  Sterimol/B1: 4.09091  Sterimol/B2: 4.34904  Sterimol/B3: 4.69319
  Sterimol/B4: 6.75288  Sterimol/L: 16.5269 
 
 Surface and Volume Properties
  Accessible surface: 635.884  Positive charged surface: 448.574  Negative charged surface: 187.31  Volume: 402.75
  Hydrophobic surface: 554.807  Hydrophilic surface: 81.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.