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CHEMDIV-ZINC02352320

 MMsINC code: MMs00874274
Type: Neutral
Formula: C22H21ClN4O
SMILES:   Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCCC
InChI:   InChI=1/C22H21ClN4O/c1-3-4-11-27-21-18(13-15-8-5-7-14(2)19(15)24-21)20(26-27)25-22(28)16-9-6-10-17(23)12-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=82.465 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: 0.0303753  Sterimol/B1: 2.12754  Sterimol/B2: 2.31534  Sterimol/B3: 4.38071
  Sterimol/B4: 12.091  Sterimol/L: 17.3002 
 
 Surface and Volume Properties
  Accessible surface: 684.051  Positive charged surface: 384.777  Negative charged surface: 289.097  Volume: 375.125
  Hydrophobic surface: 595.806  Hydrophilic surface: 88.245
 
 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.