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PUBCHEM-ZINC01996120

 MMsINC code: MMs02839218
Type: Neutral
Formula: C17H20N2O2
SMILES:   O(C(CCN(C)C)c1cccnc1)C(=O)c1ccccc1
InChI:   InChI=1/C17H20N2O2/c1-19(2)12-10-16(15-9-6-11-18-13-15)21-17(20)14-7-4-3-5-8-14/h3-9,11,13,16H,10,12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -2.37603  SlogP: 3.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12104  Sterimol/B1: 3.66629  Sterimol/B2: 3.71924  Sterimol/B3: 3.98348
  Sterimol/B4: 8.91929  Sterimol/L: 14.385 
 
 Surface and Volume Properties
  Accessible surface: 556.903  Positive charged surface: 399.925  Negative charged surface: 156.978  Volume: 294.75
  Hydrophobic surface: 511.199  Hydrophilic surface: 45.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02839219
PUBCHEM-ZINC01996120