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ASINEX-ZINC00027591

MMsINC code: MMs00059387

Type: Neutral
Formula: C14H18N2O2
SMILES:   O=C1N(CCC1)C(=O)CN(Cc1ccccc1)C
InChI:   InChI=1/C14H18N2O2/c1-15(10-12-6-3-2-4-7-12)11-14(18)16-9-5-8-13(16)17/h2-4,6-7H,5,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -1.94275  SlogP: 1.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786947  Sterimol/B1: 2.16368  Sterimol/B2: 3.34918  Sterimol/B3: 4.04186
  Sterimol/B4: 5.45366  Sterimol/L: 15.6904 
 
 Surface and Volume Properties
  Accessible surface: 483.484  Positive charged surface: 338.058  Negative charged surface: 145.426  Volume: 246.625
  Hydrophobic surface: 415.424  Hydrophilic surface: 68.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00059388
ASINEX-ZINC00027591