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PUBCHEM-ZINC05768813

 MMsINC code: MMs03381000
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6274 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: 0.0447886  Sterimol/B1: 3.18918  Sterimol/B2: 3.53026  Sterimol/B3: 3.78361
  Sterimol/B4: 9.1976  Sterimol/L: 17.0097 
 
 Surface and Volume Properties
  Accessible surface: 636.231  Positive charged surface: 455.459  Negative charged surface: 180.772  Volume: 330.375
  Hydrophobic surface: 570.724  Hydrophilic surface: 65.507
 
 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.