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ASINEX-ZINC01367819

 MMsINC code: MMs00249689
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1nc2c(cc1CN(C(=O)C1CC1)C1CCCCC1)cc(OC)cc2
InChI:   InChI=1/C21H25ClN2O2/c1-26-18-9-10-19-15(12-18)11-16(20(22)23-19)13-24(21(25)14-7-8-14)17-5-3-2-4-6-17/h9-12,14,17H,2-8,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -4.88949  SlogP: 5.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10087  Sterimol/B1: 3.45161  Sterimol/B2: 4.01942  Sterimol/B3: 4.42022
  Sterimol/B4: 6.48169  Sterimol/L: 16.9213 
 
 Surface and Volume Properties
  Accessible surface: 581.863  Positive charged surface: 394.708  Negative charged surface: 184.252  Volume: 356.625
  Hydrophobic surface: 485.11  Hydrophilic surface: 96.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.