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IBS-ZINC02421219

 MMsINC code: MMs01858528
Type: Neutral
Formula: C22H21ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCCC
InChI:   InChI=1/C22H21ClN4O/c1-3-4-12-27-21-18(13-16-7-5-6-14(2)19(16)24-21)20(26-27)25-22(28)15-8-10-17(23)11-9-15/h5-11,13H,3-4,12H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=85.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.89 g/mol  logS: -7.60742  SlogP: 5.86512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299472  Sterimol/B1: 2.12917  Sterimol/B2: 2.32083  Sterimol/B3: 4.37984
  Sterimol/B4: 12.0948  Sterimol/L: 18.5069 
 
 Surface and Volume Properties
  Accessible surface: 692.94  Positive charged surface: 389.329  Negative charged surface: 292.229  Volume: 374.25
  Hydrophobic surface: 601.449  Hydrophilic surface: 91.491
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.