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IBS-ZINC02198238

 MMsINC code: MMs01799602
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1ccc(OCc2nc3c(n2Cc2ccc(cc2)C(C)(C)C)cccc3)cc1
InChI:   InChI=1/C25H25ClN2O/c1-25(2,3)19-10-8-18(9-11-19)16-28-23-7-5-4-6-22(23)27-24(28)17-29-21-14-12-20(26)13-15-21/h4-15H,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -7.87046  SlogP: 7.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14146  Sterimol/B1: 3.28855  Sterimol/B2: 3.80657  Sterimol/B3: 4.58646
  Sterimol/B4: 11.0064  Sterimol/L: 14.5908 
 
 Surface and Volume Properties
  Accessible surface: 665.302  Positive charged surface: 358.778  Negative charged surface: 306.524  Volume: 400
  Hydrophobic surface: 568.859  Hydrophilic surface: 96.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.