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ASINEX-ZINC00720200

 MMsINC code: MMs00153263
Type: Neutral
Formula: C24H27ClN2O3
SMILES:   Clc1cc(cc(OC)c1O)C1Nc2cc(C)c(cc2NC2=C1C(=O)CC(C2)(C)C)C
InChI:   InChI=1/C24H27ClN2O3/c1-12-6-16-17(7-13(12)2)27-22(14-8-15(25)23(29)20(9-14)30-5)21-18(26-16)10-24(3,4)11-19(21)28/h6-9,22,26-27,29H,10-11H2,1-5H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=166.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.944 g/mol  logS: -6.3223  SlogP: 5.98844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164762  Sterimol/B1: 3.5781  Sterimol/B2: 4.4157  Sterimol/B3: 5.60441
  Sterimol/B4: 9.91968  Sterimol/L: 14.4233 
 
 Surface and Volume Properties
  Accessible surface: 648.797  Positive charged surface: 452.153  Negative charged surface: 196.644  Volume: 401.125
  Hydrophobic surface: 502.538  Hydrophilic surface: 146.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.