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ASINEX-ZINC01359672

 MMsINC code: MMs00245757
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N(Cc1cc2c(nc1O)cc(cc2C)C)CCO
InChI:   InChI=1/C21H21ClN2O3/c1-13-9-14(2)18-11-16(20(26)23-19(18)10-13)12-24(7-8-25)21(27)15-3-5-17(22)6-4-15/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.21036  SlogP: 4.11174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189251  Sterimol/B1: 4.3924  Sterimol/B2: 5.40198  Sterimol/B3: 6.28002
  Sterimol/B4: 7.13897  Sterimol/L: 14.5657 
 
 Surface and Volume Properties
  Accessible surface: 620.334  Positive charged surface: 349.193  Negative charged surface: 267.108  Volume: 358.625
  Hydrophobic surface: 479.727  Hydrophilic surface: 140.607
 
 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.