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CHEMDIV-ZINC06859983

 MMsINC code: MMs01048233
Type: Neutral
Formula: C20H21ClN4O2
SMILES:   Clc1ccccc1CN1CCCN(C1)C(=O)NCc1noc2c1cccc2
InChI:   InChI=1/C20H21ClN4O2/c21-17-8-3-1-6-15(17)13-24-10-5-11-25(14-24)20(26)22-12-18-16-7-2-4-9-19(16)27-23-18/h1-4,6-9H,5,10-14H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.867 g/mol  logS: -4.36838  SlogP: 4.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110627  Sterimol/B1: 3.29389  Sterimol/B2: 3.40766  Sterimol/B3: 5.97199
  Sterimol/B4: 7.40331  Sterimol/L: 16.7947 
 
 Surface and Volume Properties
  Accessible surface: 645.787  Positive charged surface: 372.32  Negative charged surface: 269.367  Volume: 357
  Hydrophobic surface: 564.885  Hydrophilic surface: 80.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.