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CHEMBLOCK-ZINC04625075

 MMsINC code: MMs00564812
Type: Ionized
Formula: C21H20ClN4O+
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C21H19ClN4O/c1-27-14-6-7-18-16(10-14)15-8-9-23-20(21(15)25-18)17-11-24-26-19(17)12-2-4-13(22)5-3-12/h2-7,10-11,20,23,25H,8-9H2,1H3,(H,24,26)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -5.11147  SlogP: 3.52437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13655  Sterimol/B1: 3.64277  Sterimol/B2: 4.68112  Sterimol/B3: 5.80437
  Sterimol/B4: 6.4937  Sterimol/L: 18.1188 
 
 Surface and Volume Properties
  Accessible surface: 632.885  Positive charged surface: 398.513  Negative charged surface: 229.251  Volume: 358.125
  Hydrophobic surface: 500.281  Hydrophilic surface: 132.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00564811
CHEMBLOCK-ZINC04625075