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ASINEX-ZINC01359399

 MMsINC code: MMs00245580
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1ccccc1C(=O)N(Cc1cc2c(nc1O)c(C)c(cc2)C)CCO
InChI:   InChI=1/C21H21ClN2O3/c1-13-7-8-15-11-16(20(26)23-19(15)14(13)2)12-24(9-10-25)21(27)17-5-3-4-6-18(17)22/h3-8,11,25H,9-10,12H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=110.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -4.89691  SlogP: 4.11174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213509  Sterimol/B1: 4.05987  Sterimol/B2: 4.70577  Sterimol/B3: 5.94559
  Sterimol/B4: 6.91407  Sterimol/L: 15.2184 
 
 Surface and Volume Properties
  Accessible surface: 598.802  Positive charged surface: 371.583  Negative charged surface: 224.913  Volume: 360.125
  Hydrophobic surface: 470  Hydrophilic surface: 128.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.