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PUBCHEM-ZINC05760548

 MMsINC code: MMs03373955
Type: Neutral
Formula: C15H19N3O2
SMILES:   O(CC(O)CNC(C)C)c1c2cc([nH]c2ccc1)C#N
InChI:   InChI=1/C15H19N3O2/c1-10(2)17-8-12(19)9-20-15-5-3-4-14-13(15)6-11(7-16)18-14/h3-6,10,12,17-19H,8-9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.44783  SlogP: 1.77728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350261  Sterimol/B1: 2.46098  Sterimol/B2: 4.33009  Sterimol/B3: 4.83179
  Sterimol/B4: 6.00602  Sterimol/L: 17.052 
 
 Surface and Volume Properties
  Accessible surface: 558.756  Positive charged surface: 351.971  Negative charged surface: 200.724  Volume: 275.375
  Hydrophobic surface: 351.544  Hydrophilic surface: 207.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03373956
PUBCHEM-ZINC05760548