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PUBCHEM-ZINC01348336

 MMsINC code: MMs02798393
Type: Neutral
Formula: C19H21N3O2
SMILES:   OC1(CC2N(C(C1)CC2)C(=O)Nc1ccccc1)c1cccnc1
InChI:   InChI=1/C19H21N3O2/c23-18(21-15-6-2-1-3-7-15)22-16-8-9-17(22)12-19(24,11-16)14-5-4-10-20-13-14/h1-7,10,13,16-17,24H,8-9,11-12H2,(H,21,23)/t16-,17+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=331.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -2.73418  SlogP: 3.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821071  Sterimol/B1: 3.98214  Sterimol/B2: 4.04507  Sterimol/B3: 4.09215
  Sterimol/B4: 4.23352  Sterimol/L: 16.853 
 
 Surface and Volume Properties
  Accessible surface: 537.498  Positive charged surface: 355.239  Negative charged surface: 182.258  Volume: 304.125
  Hydrophobic surface: 445.715  Hydrophilic surface: 91.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.