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ASINEX-ZINC00856079

 MMsINC code: MMs00195058
Type: Neutral
Formula: C20H19ClN4O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H19ClN4O2/c1-14-18(19(23-27-14)15-6-2-3-7-16(15)21)20(26)25-12-10-24(11-13-25)17-8-4-5-9-22-17/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.851 g/mol  logS: -4.43794  SlogP: 3.66082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205197  Sterimol/B1: 2.05989  Sterimol/B2: 4.47203  Sterimol/B3: 4.68629
  Sterimol/B4: 9.4961  Sterimol/L: 14.8801 
 
 Surface and Volume Properties
  Accessible surface: 604.883  Positive charged surface: 348.892  Negative charged surface: 255.991  Volume: 351.25
  Hydrophobic surface: 544.618  Hydrophilic surface: 60.265
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.