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PUBCHEM-ZINC05768811

 MMsINC code: MMs03380999
Type: Neutral
Formula: C19H23N3O2
SMILES:   O1CCCC1CNc1ncccc1C(=O)NCCc1ccccc1
InChI:   InChI=1/C19H23N3O2/c23-19(21-12-10-15-6-2-1-3-7-15)17-9-4-11-20-18(17)22-14-16-8-5-13-24-16/h1-4,6-7,9,11,16H,5,8,10,12-14H2,(H,20,22)(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.90498  SlogP: 2.64497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444375  Sterimol/B1: 2.99314  Sterimol/B2: 3.61502  Sterimol/B3: 3.64583
  Sterimol/B4: 9.32861  Sterimol/L: 17.2477 
 
 Surface and Volume Properties
  Accessible surface: 638.045  Positive charged surface: 454.588  Negative charged surface: 183.457  Volume: 330
  Hydrophobic surface: 569.436  Hydrophilic surface: 68.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.