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CHEMDIV-ZINC06772790

 MMsINC code: MMs01020391
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)N1CCCCCC1)C)C
InChI:   InChI=1/C21H23ClN4O/c1-14-13-16(21(27)25-11-7-3-4-8-12-25)19-15(2)24-26(20(19)23-14)18-10-6-5-9-17(18)22/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.72152  SlogP: 4.70694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116495  Sterimol/B1: 2.02929  Sterimol/B2: 3.16913  Sterimol/B3: 5.39591
  Sterimol/B4: 9.03766  Sterimol/L: 16.1353 
 
 Surface and Volume Properties
  Accessible surface: 612.014  Positive charged surface: 368.164  Negative charged surface: 239.989  Volume: 364.875
  Hydrophobic surface: 577.667  Hydrophilic surface: 34.347
 
 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.