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CHEMDIV-ZINC06835018

 MMsINC code: MMs01045157
Type: Neutral
Formula: C15H18N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CC(CCC1)C
InChI:   InChI=1/C15H18N2O2/c1-11-5-4-8-17(10-11)15(18)9-13-12-6-2-3-7-14(12)19-16-13/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.08836  SlogP: 2.62877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114807  Sterimol/B1: 2.1609  Sterimol/B2: 2.52885  Sterimol/B3: 4.7214
  Sterimol/B4: 5.80311  Sterimol/L: 14.2778 
 
 Surface and Volume Properties
  Accessible surface: 487.24  Positive charged surface: 315.296  Negative charged surface: 168.503  Volume: 257
  Hydrophobic surface: 415.242  Hydrophilic surface: 71.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.