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CHEMDIV-ZINC00246627

 MMsINC code: MMs00845830
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C(NC1CCCCC1)C1(NC(=O)c2ncccc2)CCCCC1
InChI:   InChI=1/C19H27N3O2/c23-17(16-11-5-8-14-20-16)22-19(12-6-2-7-13-19)18(24)21-15-9-3-1-4-10-15/h5,8,11,14-15H,1-4,6-7,9-10,12-13H2,(H,21,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.54064  SlogP: 2.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132456  Sterimol/B1: 2.59285  Sterimol/B2: 3.03501  Sterimol/B3: 4.56995
  Sterimol/B4: 10.1299  Sterimol/L: 13.932 
 
 Surface and Volume Properties
  Accessible surface: 583.692  Positive charged surface: 429.757  Negative charged surface: 153.935  Volume: 335.625
  Hydrophobic surface: 535.047  Hydrophilic surface: 48.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.