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ENAMINE-ZINC03189795

 MMsINC code: MMs01300739
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccc(cc1)C1C2C(Nc3n(nc(c13)C)-c1ccccc1)=CCCC2=O
InChI:   InChI=1/C23H20ClN3O/c1-14-20-21(15-10-12-16(24)13-11-15)22-18(8-5-9-19(22)28)25-23(20)27(26-14)17-6-3-2-4-7-17/h2-4,6-8,10-13,21-22,25H,5,9H2,1H3/t21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=119.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.0924  SlogP: 5.25452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122432  Sterimol/B1: 2.19176  Sterimol/B2: 2.60325  Sterimol/B3: 5.67866
  Sterimol/B4: 9.34381  Sterimol/L: 16.4326 
 
 Surface and Volume Properties
  Accessible surface: 613.734  Positive charged surface: 318.987  Negative charged surface: 294.747  Volume: 364.75
  Hydrophobic surface: 549.571  Hydrophilic surface: 64.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.