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CHEMDIV-ZINC06800228

 MMsINC code: MMs01028736
Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)NCCC=1CCCCC=1
InChI:   InChI=1/C25H24ClN3O/c26-19-10-6-9-18(15-19)23-21-16-30-22-12-5-4-11-20(22)24(21)29-25(28-23)27-14-13-17-7-2-1-3-8-17/h4-7,9-12,15H,1-3,8,13-14,16H2,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -8.35072  SlogP: 6.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451458  Sterimol/B1: 2.53916  Sterimol/B2: 3.487  Sterimol/B3: 3.8562
  Sterimol/B4: 11.5031  Sterimol/L: 18.4354 
 
 Surface and Volume Properties
  Accessible surface: 711.483  Positive charged surface: 431.024  Negative charged surface: 272.603  Volume: 402.5
  Hydrophobic surface: 626.782  Hydrophilic surface: 84.701
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.