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PUBCHEM-ZINC02017660

 MMsINC code: MMs02853389
Type: Neutral
Formula: C18H20N2O
SMILES:   Oc1cc2c(C3NCCCC3C2c2ccc(N)cc2)cc1
InChI:   InChI=1/C18H20N2O/c19-12-5-3-11(4-6-12)17-15-2-1-9-20-18(15)14-8-7-13(21)10-16(14)17/h3-8,10,15,17-18,20-21H,1-2,9,19H2/t15-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -2.93935  SlogP: 3.2561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146178  Sterimol/B1: 2.42343  Sterimol/B2: 4.64993  Sterimol/B3: 4.82827
  Sterimol/B4: 7.32336  Sterimol/L: 13.1247 
 
 Surface and Volume Properties
  Accessible surface: 506.43  Positive charged surface: 364.915  Negative charged surface: 141.515  Volume: 280.5
  Hydrophobic surface: 371.522  Hydrophilic surface: 134.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02853390
PUBCHEM-ZINC02017660