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ENAMINE-ZINC06585694

 MMsINC code: MMs01678089
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccc(cc1)C(=O)C1(C2N(CCC2)c2n(nc(c2C1)C)-c1ccccc1)C#N
InChI:   InChI=1/C24H21ClN4O/c1-16-20-14-24(15-26,22(30)17-9-11-18(25)12-10-17)21-8-5-13-28(21)23(20)29(27-16)19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-14H2,1H3/t21-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=186.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -5.66905  SlogP: 4.75187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778496  Sterimol/B1: 2.3135  Sterimol/B2: 2.75226  Sterimol/B3: 5.04864
  Sterimol/B4: 9.17508  Sterimol/L: 18.7083 
 
 Surface and Volume Properties
  Accessible surface: 643.586  Positive charged surface: 329.17  Negative charged surface: 314.416  Volume: 386.625
  Hydrophobic surface: 567.222  Hydrophilic surface: 76.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.