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ENAMINE-ZINC03225626

 MMsINC code: MMs01315850
Type: Neutral
Formula: C24H22ClN3O
SMILES:   Clc1ccccc1C1C2C(Nc3n(nc(c13)C)-c1cc(ccc1)C)=CCCC2=O
InChI:   InChI=1/C24H22ClN3O/c1-14-7-5-8-16(13-14)28-24-21(15(2)27-28)22(17-9-3-4-10-18(17)25)23-19(26-24)11-6-12-20(23)29/h3-5,7-11,13,22-23,26H,6,12H2,1-2H3/t22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=128.295 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: 0.0845934  Sterimol/B1: 3.57579  Sterimol/B2: 3.74783  Sterimol/B3: 4.7617
  Sterimol/B4: 8.1597  Sterimol/L: 15.7789 
 
 Surface and Volume Properties
  Accessible surface: 631.493  Positive charged surface: 341.616  Negative charged surface: 289.876  Volume: 381.125
  Hydrophobic surface: 565.033  Hydrophilic surface: 66.46
 
 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.