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ENAMINE-ZINC03251457

MMsINC code: MMs01330864

Type: Neutral
Formula: C15H18N2O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)C1CCC1
InChI:   InChI=1/C15H18N2O/c18-15(11-4-3-5-11)16-9-8-12-10-17-14-7-2-1-6-13(12)14/h1-2,6-7,10-11,17H,3-5,8-9H2,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.70646  SlogP: 2.62667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436391  Sterimol/B1: 2.54054  Sterimol/B2: 3.00453  Sterimol/B3: 3.60596
  Sterimol/B4: 6.66207  Sterimol/L: 15.9394 
 
 Surface and Volume Properties
  Accessible surface: 505.882  Positive charged surface: 203.035  Negative charged surface: 130.326  Volume: 252
  Hydrophobic surface: 415.426  Hydrophilic surface: 90.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.