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COMGENEX-ZINC06677698

 MMsINC code: MMs01180202
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)=84.6438 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: 0.181181  Sterimol/B1: 2.23715  Sterimol/B2: 3.54665  Sterimol/B3: 5.9827
  Sterimol/B4: 10.0209  Sterimol/L: 15.8385 
 
 Surface and Volume Properties
  Accessible surface: 651.249  Positive charged surface: 448.169  Negative charged surface: 203.08  Volume: 407.875
  Hydrophobic surface: 614.495  Hydrophilic surface: 36.754
 
 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.