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COMGENEX-ZINC06676596

 MMsINC code: MMs01178974
Type: Tautomer
Formula: C25H29N3O3
SMILES:   O1c2cc(ccc2OC1)CCC(=O)N(Cc1nccn1C)C(CCc1ccccc1)C
InChI:   InChI=1/C25H29N3O3/c1-19(8-9-20-6-4-3-5-7-20)28(17-24-26-14-15-27(24)2)25(29)13-11-21-10-12-22-23(16-21)31-18-30-22/h3-7,10,12,14-16,19H,8-9,11,13,17-18H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=108.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -3.77981  SlogP: 4.75704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101822  Sterimol/B1: 2.72696  Sterimol/B2: 4.34689  Sterimol/B3: 6.29476
  Sterimol/B4: 7.95781  Sterimol/L: 19.2062 
 
 Surface and Volume Properties
  Accessible surface: 697.558  Positive charged surface: 468.518  Negative charged surface: 229.04  Volume: 418.5
  Hydrophobic surface: 574.836  Hydrophilic surface: 122.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01178973
COMGENEX-ZINC06676596