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ASINEX-ZINC00801152

 MMsINC code: MMs00170233
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2c(OC=C(C3Nc4c(NC5=C3C(=O)CC(C5)(C)C)cccc4)C2=O)cc1
InChI:   InChI=1/C24H21ClN2O3/c1-24(2)10-18-21(19(28)11-24)22(27-17-6-4-3-5-16(17)26-18)15-12-30-20-8-7-13(25)9-14(20)23(15)29/h3-9,12,22,26-27H,10-11H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -6.81897  SlogP: 5.3484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151897  Sterimol/B1: 3.09456  Sterimol/B2: 3.34546  Sterimol/B3: 5.22828
  Sterimol/B4: 7.91844  Sterimol/L: 16.7997 
 
 Surface and Volume Properties
  Accessible surface: 625.412  Positive charged surface: 335.597  Negative charged surface: 289.815  Volume: 380.875
  Hydrophobic surface: 505.053  Hydrophilic surface: 120.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.