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COMGENEX-ZINC06677697

 MMsINC code: MMs01180201
Type: Neutral
Formula: C26H29N3O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)C1CCc2c(C1)cccc2
InChI:   InChI=1/C26H29N3O/c1-28-16-15-27-25(28)18-29(24-12-6-10-20-8-4-5-11-23(20)24)26(30)22-14-13-19-7-2-3-9-21(19)17-22/h2-5,7-9,11,15-16,22,24H,6,10,12-14,17-18H2,1H3/t22-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=90.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -4.70877  SlogP: 5.35241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223272  Sterimol/B1: 2.3197  Sterimol/B2: 3.62589  Sterimol/B3: 7.16631
  Sterimol/B4: 7.84857  Sterimol/L: 15.7037 
 
 Surface and Volume Properties
  Accessible surface: 643.199  Positive charged surface: 451.714  Negative charged surface: 191.485  Volume: 407.25
  Hydrophobic surface: 607.843  Hydrophilic surface: 35.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.