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CHEMDIV-ZINC00487716

MMsINC code: MMs00853973

Type: Neutral
Formula: C13H16N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)CCN(C3)C
InChI:   InChI=1/C13H16N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,14H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -1.9334  SlogP: 2.43077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250951  Sterimol/B1: 2.31558  Sterimol/B2: 2.32879  Sterimol/B3: 3.17927
  Sterimol/B4: 6.1638  Sterimol/L: 13.94 
 
 Surface and Volume Properties
  Accessible surface: 437.478  Positive charged surface: 351.607  Negative charged surface: 80.499  Volume: 220.25
  Hydrophobic surface: 390.442  Hydrophilic surface: 47.036
 
 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


MMs00853974
CHEMDIV-ZINC00487716