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PUBCHEM-ZINC06045045

 MMsINC code: MMs03511531
Type: Neutral
Formula: C15H16N2O
SMILES:   Oc1cc2c(cc1)C(NCC2)c1ccncc1C
InChI:   InChI=1/C15H16N2O/c1-10-9-16-6-5-13(10)15-14-3-2-12(18)8-11(14)4-7-17-15/h2-3,5-6,8-9,15,17-18H,4,7H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.306 g/mol  logS: -1.61753  SlogP: 2.42619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257302  Sterimol/B1: 2.06532  Sterimol/B2: 3.98276  Sterimol/B3: 6.038
  Sterimol/B4: 6.30862  Sterimol/L: 11.4153 
 
 Surface and Volume Properties
  Accessible surface: 443.453  Positive charged surface: 313.774  Negative charged surface: 129.679  Volume: 238.75
  Hydrophobic surface: 360.182  Hydrophilic surface: 83.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03511532
PUBCHEM-ZINC06045045