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CHEMBRIDGE-ZINC02876568

 MMsINC code: MMs00732076
Type: Neutral
Formula: C20H21ClN4O2
SMILES:   Clc1cc(Nc2nc(NCC3OCCC3)c3c(n2)cccc3)c(OC)cc1
InChI:   InChI=1/C20H21ClN4O2/c1-26-18-9-8-13(21)11-17(18)24-20-23-16-7-3-2-6-15(16)19(25-20)22-12-14-5-4-10-27-14/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H2,22,23,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.867 g/mol  logS: -5.94389  SlogP: 4.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299891  Sterimol/B1: 2.3967  Sterimol/B2: 2.45104  Sterimol/B3: 4.21652
  Sterimol/B4: 11.1066  Sterimol/L: 17.2373 
 
 Surface and Volume Properties
  Accessible surface: 651.688  Positive charged surface: 434.61  Negative charged surface: 211.943  Volume: 354.5
  Hydrophobic surface: 571.465  Hydrophilic surface: 80.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.