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PUBCHEM-ZINC04720177

 MMsINC code: MMs03162962
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NC(C(C)C)C)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C21H25N3O/c1-15(2)16(3)23-21(25)13-18(17-9-5-4-6-10-17)19-14-22-20-11-7-8-12-24(19)20/h4-12,14-16,18H,13H2,1-3H3,(H,23,25)/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=71.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.55858  SlogP: 4.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115939  Sterimol/B1: 2.53787  Sterimol/B2: 2.96237  Sterimol/B3: 5.33039
  Sterimol/B4: 8.01485  Sterimol/L: 16.9923 
 
 Surface and Volume Properties
  Accessible surface: 612.011  Positive charged surface: 383.604  Negative charged surface: 228.407  Volume: 348.25
  Hydrophobic surface: 509.653  Hydrophilic surface: 102.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.