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PUBCHEM-ZINC01767275

 MMsINC code: MMs02820346
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C(n1ccnc1)C1CCC2(CC1)CCCCC2
InChI:   InChI=1/C15H22N2O/c18-14(17-11-10-16-12-17)13-4-8-15(9-5-13)6-2-1-3-7-15/h10-13H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -4.599  SlogP: 3.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962163  Sterimol/B1: 3.41937  Sterimol/B2: 3.4984  Sterimol/B3: 3.68405
  Sterimol/B4: 3.86898  Sterimol/L: 14.9466 
 
 Surface and Volume Properties
  Accessible surface: 459.556  Positive charged surface: 339.844  Negative charged surface: 119.712  Volume: 253.875
  Hydrophobic surface: 389.516  Hydrophilic surface: 70.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.