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PUBCHEM-ZINC05818343

 MMsINC code: MMs03397503
Type: Neutral
Formula: C17H23N3O
SMILES:   OC(CN1CCc2n(C)c(nc2C1)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H23N3O/c1-12-4-6-14(7-5-12)17-18-15-11-20(10-13(2)21)9-8-16(15)19(17)3/h4-7,13,21H,8-11H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7802 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: 0.0284991  Sterimol/B1: 3.32911  Sterimol/B2: 3.37114  Sterimol/B3: 3.53875
  Sterimol/B4: 5.34345  Sterimol/L: 18.1696 
 
 Surface and Volume Properties
  Accessible surface: 558.787  Positive charged surface: 415.265  Negative charged surface: 143.522  Volume: 296.875
  Hydrophobic surface: 468.9  Hydrophilic surface: 89.887
 
 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


MMs03397504
PUBCHEM-ZINC05818343