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PUBCHEM-ZINC04773765

MMsINC code: MMs03169094

Type: Neutral
Formula: C13H18N2O
SMILES:   OC1(C2CCN(C1)CC2)Cc1cccnc1
InChI:   InChI=1/C13H18N2O/c16-13(8-11-2-1-5-14-9-11)10-15-6-3-12(13)4-7-15/h1-2,5,9,12,16H,3-4,6-8,10H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -0.63467  SlogP: 1.08077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179089  Sterimol/B1: 3.09635  Sterimol/B2: 3.53701  Sterimol/B3: 3.80134
  Sterimol/B4: 4.53852  Sterimol/L: 12.1052 
 
 Surface and Volume Properties
  Accessible surface: 407.556  Positive charged surface: 322.191  Negative charged surface: 85.3647  Volume: 221.5
  Hydrophobic surface: 364.021  Hydrophilic surface: 43.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03169095
PUBCHEM-ZINC04773765