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PUBCHEM-ZINC01348382

 MMsINC code: MMs02798399
Type: Neutral
Formula: C20H23N3O2
SMILES:   OC1(CC2N(C(C1)CC2)C(=O)NCc1ccccc1)c1cccnc1
InChI:   InChI=1/C20H23N3O2/c24-19(22-13-15-5-2-1-3-6-15)23-17-8-9-18(23)12-20(25,11-17)16-7-4-10-21-14-16/h1-7,10,14,17-18,25H,8-9,11-13H2,(H,22,24)/t17-,18+,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -2.67822  SlogP: 3.3837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849929  Sterimol/B1: 2.66363  Sterimol/B2: 4.08161  Sterimol/B3: 5.14945
  Sterimol/B4: 6.8572  Sterimol/L: 16.7736 
 
 Surface and Volume Properties
  Accessible surface: 593.214  Positive charged surface: 393.671  Negative charged surface: 199.543  Volume: 331.125
  Hydrophobic surface: 516.641  Hydrophilic surface: 76.573
 
 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.