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IBS-ZINC01274880

 MMsINC code: MMs01765566
Type: Neutral
Formula: C19H23N5O
SMILES:   Oc1ccc(cc1C(Nn1cnnc1)c1ccc(N(C)C)cc1)CC
InChI:   InChI=1/C19H23N5O/c1-4-14-5-10-18(25)17(11-14)19(22-24-12-20-21-13-24)15-6-8-16(9-7-15)23(2)3/h5-13,19,22,25H,4H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -3.66508  SlogP: 3.04067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246403  Sterimol/B1: 2.15209  Sterimol/B2: 3.08577  Sterimol/B3: 6.32685
  Sterimol/B4: 9.91784  Sterimol/L: 14.3023 
 
 Surface and Volume Properties
  Accessible surface: 605.464  Positive charged surface: 429.83  Negative charged surface: 175.634  Volume: 340.875
  Hydrophobic surface: 482.256  Hydrophilic surface: 123.208
 
 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.