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NCID-ZINC01683601

 MMsINC code: MMs02317243
Type: Neutral
Formula: C15H20N2O
SMILES:   OC(CCC)CNCc1cc2c(nccc2)cc1
InChI:   InChI=1/C15H20N2O/c1-2-4-14(18)11-16-10-12-6-7-15-13(9-12)5-3-8-17-15/h3,5-9,14,16,18H,2,4,10-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.55558  SlogP: 2.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465595  Sterimol/B1: 2.91194  Sterimol/B2: 3.45848  Sterimol/B3: 3.86966
  Sterimol/B4: 4.85314  Sterimol/L: 17.7013 
 
 Surface and Volume Properties
  Accessible surface: 523.502  Positive charged surface: 372.568  Negative charged surface: 145.495  Volume: 260.625
  Hydrophobic surface: 420.197  Hydrophilic surface: 103.305
 
 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


MMs02317244
NCID-ZINC01683601