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PUBCHEM-ZINC05818520

 MMsINC code: MMs03397645
Type: Neutral
Formula: C17H23N3O
SMILES:   OC(CN1CCc2n(C)c(nc2C1)-c1cc(ccc1)C)C
InChI:   InChI=1/C17H23N3O/c1-12-5-4-6-14(9-12)17-18-15-11-20(10-13(2)21)8-7-16(15)19(17)3/h4-6,9,13,21H,7-8,10-11H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.52852  SlogP: 2.75999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317474  Sterimol/B1: 2.24255  Sterimol/B2: 3.41313  Sterimol/B3: 3.44215
  Sterimol/B4: 7.29138  Sterimol/L: 17.2577 
 
 Surface and Volume Properties
  Accessible surface: 552.837  Positive charged surface: 406.977  Negative charged surface: 145.86  Volume: 296.625
  Hydrophobic surface: 463.476  Hydrophilic surface: 89.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03397646
PUBCHEM-ZINC05818520