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ENAMINE-ZINC03264396

 MMsINC code: MMs01338709
Type: Neutral
Formula: C24H22ClN3O
SMILES:   Clc1ccccc1C1C2C(Nc3n(nc(c13)C)-c1ccc(cc1)C)=CCCC2=O
InChI:   InChI=1/C24H22ClN3O/c1-14-10-12-16(13-11-14)28-24-21(15(2)27-28)22(17-6-3-4-7-18(17)25)23-19(26-24)8-5-9-20(23)29/h3-4,6-8,10-13,22-23,26H,5,9H2,1-2H3/t22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=125.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.913 g/mol  logS: -5.56632  SlogP: 5.56294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962671  Sterimol/B1: 4.01729  Sterimol/B2: 4.62488  Sterimol/B3: 4.90848
  Sterimol/B4: 6.62309  Sterimol/L: 16.5432 
 
 Surface and Volume Properties
  Accessible surface: 633.944  Positive charged surface: 339.691  Negative charged surface: 294.253  Volume: 381.5
  Hydrophobic surface: 571.441  Hydrophilic surface: 62.503
 
 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.