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COMGENEX-ZINC06687399

 MMsINC code: MMs01181731
Type: Neutral
Formula: C23H23N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1[nH]ccn1)C(CCc1ccccc1)C)cccc2
InChI:   InChI=1/C23H23N3O2/c1-17(11-12-18-7-3-2-4-8-18)26(16-22-24-13-14-25-22)23(27)21-15-19-9-5-6-10-20(19)28-21/h2-10,13-15,17H,11-12,16H2,1H3,(H,24,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=84.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.58556  SlogP: 5.08597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132916  Sterimol/B1: 3.38102  Sterimol/B2: 3.78303  Sterimol/B3: 5.5016
  Sterimol/B4: 7.79177  Sterimol/L: 16.9512 
 
 Surface and Volume Properties
  Accessible surface: 640.359  Positive charged surface: 378.391  Negative charged surface: 256.049  Volume: 371.125
  Hydrophobic surface: 559.121  Hydrophilic surface: 81.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.