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ENAMINE-ZINC02651798

 MMsINC code: MMs01275913
Type: Neutral
Formula: C18H20N2O
SMILES:   OC(CNCCc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C18H20N2O/c21-18(14-6-2-1-3-7-14)13-19-11-10-15-12-20-17-9-5-4-8-16(15)17/h1-9,12,18-21H,10-11,13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.04211  SlogP: 3.12907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589403  Sterimol/B1: 2.21813  Sterimol/B2: 3.84607  Sterimol/B3: 4.70119
  Sterimol/B4: 5.52475  Sterimol/L: 16.9961 
 
 Surface and Volume Properties
  Accessible surface: 567.01  Positive charged surface: 346.775  Negative charged surface: 215.158  Volume: 292
  Hydrophobic surface: 463.813  Hydrophilic surface: 103.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01275914
ENAMINE-ZINC02651798