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IBS-ZINC02219903

 MMsINC code: MMs01806835
Type: Neutral
Formula: C19H24N4O
SMILES:   O(CCNC=1n2nc(C)c(c2N=C(C=1)CCC)-c1ccccc1)C
InChI:   InChI=1/C19H24N4O/c1-4-8-16-13-17(20-11-12-24-3)23-19(21-16)18(14(2)22-23)15-9-6-5-7-10-15/h5-7,9-10,13,20H,4,8,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=105.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -4.6317  SlogP: 3.77912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495447  Sterimol/B1: 2.01677  Sterimol/B2: 3.15366  Sterimol/B3: 3.71396
  Sterimol/B4: 11.0323  Sterimol/L: 17.4298 
 
 Surface and Volume Properties
  Accessible surface: 635.37  Positive charged surface: 470.559  Negative charged surface: 164.811  Volume: 337.5
  Hydrophobic surface: 565.428  Hydrophilic surface: 69.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.