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PUBCHEM-ZINC05985228

 MMsINC code: MMs03477618
Type: Neutral
Formula: C16H18N2O
SMILES:   Oc1cc2c(cc1)C(NCC2)c1ncc(cc1)CC
InChI:   InChI=1/C16H18N2O/c1-2-11-3-6-15(18-10-11)16-14-5-4-13(19)9-12(14)7-8-17-16/h3-6,9-10,16-17,19H,2,7-8H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -2.28567  SlogP: 2.68014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939845  Sterimol/B1: 3.39088  Sterimol/B2: 4.01697  Sterimol/B3: 4.09442
  Sterimol/B4: 6.11412  Sterimol/L: 13.5432 
 
 Surface and Volume Properties
  Accessible surface: 491.508  Positive charged surface: 352.651  Negative charged surface: 138.857  Volume: 261.375
  Hydrophobic surface: 388.174  Hydrophilic surface: 103.334
 
 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


MMs03477619
PUBCHEM-ZINC05985228