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NIH-ZINC02900510

 MMsINC code: MMs02524847
Type: Neutral
Formula: C14H17ClN2O
SMILES:   Clc1cc(ccc1OCCCCn1ccnc1)C
InChI:   InChI=1/C14H17ClN2O/c1-12-4-5-14(13(15)10-12)18-9-3-2-7-17-8-6-16-11-17/h4-6,8,10-11H,2-3,7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.33958  SlogP: 3.97052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324724  Sterimol/B1: 2.75769  Sterimol/B2: 3.50974  Sterimol/B3: 3.69651
  Sterimol/B4: 6.31249  Sterimol/L: 17.1726 
 
 Surface and Volume Properties
  Accessible surface: 531.637  Positive charged surface: 344.549  Negative charged surface: 187.088  Volume: 260.5
  Hydrophobic surface: 492.114  Hydrophilic surface: 39.523
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.