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IBS-ZINC02205803

 MMsINC code: MMs01802397
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1COc1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C25H25ClN2O/c1-25(2,3)19-10-14-21(15-11-19)29-17-24-27-22-6-4-5-7-23(22)28(24)16-18-8-12-20(26)13-9-18/h4-15H,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.339 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: 0.0660598  Sterimol/B1: 3.60931  Sterimol/B2: 3.84183  Sterimol/B3: 6.23006
  Sterimol/B4: 6.25305  Sterimol/L: 17.9238 
 
 Surface and Volume Properties
  Accessible surface: 668.813  Positive charged surface: 364.564  Negative charged surface: 304.248  Volume: 402.375
  Hydrophobic surface: 573.293  Hydrophilic surface: 95.52
 
 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.