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IBS-ZINC02265238

 MMsINC code: MMs01818724
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C1N(C)C(=NC2=C1C(Cc1c2cccc1)(CC)C)NCCCO
InChI:   InChI=1/C19H25N3O2/c1-4-19(2)12-13-8-5-6-9-14(13)16-15(19)17(24)22(3)18(21-16)20-10-7-11-23/h5-6,8-9,23H,4,7,10-12H2,1-3H3,(H,20,21)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=47.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -4.40225  SlogP: 2.17007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784729  Sterimol/B1: 2.50466  Sterimol/B2: 3.87213  Sterimol/B3: 5.53317
  Sterimol/B4: 8.39155  Sterimol/L: 15.16 
 
 Surface and Volume Properties
  Accessible surface: 581.491  Positive charged surface: 430.088  Negative charged surface: 151.402  Volume: 326.75
  Hydrophobic surface: 458.504  Hydrophilic surface: 122.987
 
 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.