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CHEMBLOCK-ZINC04594350

 MMsINC code: MMs00560542
Type: Neutral
Formula: C19H22N4O2
SMILES:   O\1N=[N+](C23CC4CC(C2)CC(C3)C4)[CH-]/C/1=N/C(=O)Nc1ccccc1
InChI:   InChI=1/C19H22N4O2/c24-18(20-16-4-2-1-3-5-16)21-17-12-23(22-25-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,12-15H,6-11H2,(H,20,24)/b21-17+/t13-,14+,15-,19-

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Potential Energy
Epot(MMFF94)=91.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -5.4439  SlogP: 4.15749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607569  Sterimol/B1: 3.49288  Sterimol/B2: 3.91351  Sterimol/B3: 4.03878
  Sterimol/B4: 5.4013  Sterimol/L: 16.8331 
 
 Surface and Volume Properties
  Accessible surface: 565.882  Positive charged surface: 379.301  Negative charged surface: 186.581  Volume: 316.25
  Hydrophobic surface: 466.478  Hydrophilic surface: 99.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.