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PUBCHEM-ZINC00570766

MMsINC code: MMs02706637

Type: Neutral
Formula: C15H18N2O
SMILES:   Oc1ccc(NCc2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C15H18N2O/c1-17(2)14-7-3-12(4-8-14)11-16-13-5-9-15(18)10-6-13/h3-10,16,18H,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.5147  SlogP: 3.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590334  Sterimol/B1: 2.42374  Sterimol/B2: 3.53632  Sterimol/B3: 3.7512
  Sterimol/B4: 4.85497  Sterimol/L: 16.8682 
 
 Surface and Volume Properties
  Accessible surface: 502.262  Positive charged surface: 357.009  Negative charged surface: 145.254  Volume: 254.875
  Hydrophobic surface: 432.775  Hydrophilic surface: 69.487
 
 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.