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IBS-ZINC00539767

 MMsINC code: MMs01750539
Type: Neutral
Formula: C19H23N5O
SMILES:   Oc1ccccc1C(Nn1cnnc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H23N5O/c1-3-23(4-2)16-11-9-15(10-12-16)19(22-24-13-20-21-14-24)17-7-5-6-8-18(17)25/h5-14,19,22,25H,3-4H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=91.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -3.33036  SlogP: 3.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201515  Sterimol/B1: 2.83812  Sterimol/B2: 3.23318  Sterimol/B3: 5.74489
  Sterimol/B4: 8.94081  Sterimol/L: 13.2087 
 
 Surface and Volume Properties
  Accessible surface: 592.868  Positive charged surface: 393.214  Negative charged surface: 199.653  Volume: 340.125
  Hydrophobic surface: 434.387  Hydrophilic surface: 158.481
 
 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.