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CHEMDIV-ZINC04688605

 MMsINC code: MMs00942661
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C19H25N3O/c1-13-8-7-11-17(15(13)3)20-19(23)18-12-14(2)21-22(18)16-9-5-4-6-10-16/h4-6,9-10,12-13,15,17H,7-8,11H2,1-3H3,(H,20,23)/t13-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -4.33936  SlogP: 3.73522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778075  Sterimol/B1: 2.06271  Sterimol/B2: 3.82214  Sterimol/B3: 3.83096
  Sterimol/B4: 10.0352  Sterimol/L: 15.2322 
 
 Surface and Volume Properties
  Accessible surface: 582.327  Positive charged surface: 376.193  Negative charged surface: 206.134  Volume: 323.25
  Hydrophobic surface: 510.611  Hydrophilic surface: 71.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.