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PUBCHEM-ZINC00155470

 MMsINC code: MMs02635847
Type: Neutral
Formula: C14H18N2O
SMILES:   Oc1ccc(cc1C(C)(C)C)Cn1ccnc1
InChI:   InChI=1/C14H18N2O/c1-14(2,3)12-8-11(4-5-13(12)17)9-16-7-6-15-10-16/h4-8,10,17H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.99519  SlogP: 3.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140711  Sterimol/B1: 2.13478  Sterimol/B2: 3.14406  Sterimol/B3: 4.05168
  Sterimol/B4: 6.96675  Sterimol/L: 12.8828 
 
 Surface and Volume Properties
  Accessible surface: 463.027  Positive charged surface: 321.521  Negative charged surface: 141.507  Volume: 242.125
  Hydrophobic surface: 330.422  Hydrophilic surface: 132.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.