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ASINEX-ZINC01346884

 MMsINC code: MMs00242080
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)Nc2c(cc(cc2C)C)C)ccc1
InChI:   InChI=1/C21H24ClN3O2/c1-13-10-14(2)19(15(3)11-13)24-20(26)18-8-5-9-25(18)21(27)23-17-7-4-6-16(22)12-17/h4,6-7,10-12,18H,5,8-9H2,1-3H3,(H,23,27)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -5.40016  SlogP: 4.90026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157606  Sterimol/B1: 3.25482  Sterimol/B2: 3.46482  Sterimol/B3: 5.85139
  Sterimol/B4: 8.94275  Sterimol/L: 16.8475 
 
 Surface and Volume Properties
  Accessible surface: 660.002  Positive charged surface: 389.41  Negative charged surface: 270.593  Volume: 368.75
  Hydrophobic surface: 614.029  Hydrophilic surface: 45.973
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.