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CHEMBRIDGE-ZINC04810618

 MMsINC code: MMs00789177
Type: Neutral
Formula: C17H23N3O
SMILES:   o1c(nnc1CN(CC)C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C17H23N3O/c1-2-20(15-11-7-4-8-12-15)13-16-18-19-17(21-16)14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=67.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -4.85353  SlogP: 4.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748089  Sterimol/B1: 2.34237  Sterimol/B2: 2.43069  Sterimol/B3: 5.53643
  Sterimol/B4: 6.01946  Sterimol/L: 17.2205 
 
 Surface and Volume Properties
  Accessible surface: 553.364  Positive charged surface: 361.539  Negative charged surface: 191.825  Volume: 295.125
  Hydrophobic surface: 464.735  Hydrophilic surface: 88.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00789178
CHEMBRIDGE-ZINC04810618