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PUBCHEM-ZINC05530533

 MMsINC code: MMs03299713
Type: Neutral
Formula: C15H19N3O
SMILES:   OC(CN1CCc2n(cnc2C1)C)c1ccccc1
InChI:   InChI=1/C15H19N3O/c1-17-11-16-13-9-18(8-7-14(13)17)10-15(19)12-5-3-2-4-6-12/h2-6,11,15,19H,7-10H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -1.80963  SlogP: 2.23287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526511  Sterimol/B1: 2.77091  Sterimol/B2: 3.18616  Sterimol/B3: 3.92821
  Sterimol/B4: 4.69567  Sterimol/L: 16.2838 
 
 Surface and Volume Properties
  Accessible surface: 501.548  Positive charged surface: 375.123  Negative charged surface: 126.425  Volume: 263.125
  Hydrophobic surface: 430.869  Hydrophilic surface: 70.679
 
 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


MMs03299714
PUBCHEM-ZINC05530533