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ASINEX-ZINC01344073

 MMsINC code: MMs00241111
Type: Neutral
Formula: C19H23ClN4O3
SMILES:   Clc1cc(NC(=O)C2CCCN(C2)c2nc(cc(OC)n2)C)c(OC)cc1
InChI:   InChI=1/C19H23ClN4O3/c1-12-9-17(27-3)23-19(21-12)24-8-4-5-13(11-24)18(25)22-15-10-14(20)6-7-16(15)26-2/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.871 g/mol  logS: -4.58188  SlogP: 3.31072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120452  Sterimol/B1: 4.14851  Sterimol/B2: 4.859  Sterimol/B3: 6.39189
  Sterimol/B4: 6.61573  Sterimol/L: 17.228 
 
 Surface and Volume Properties
  Accessible surface: 668.844  Positive charged surface: 466.645  Negative charged surface: 202.199  Volume: 362.25
  Hydrophobic surface: 591.089  Hydrophilic surface: 77.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.