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IBS-ZINC02355340

 MMsINC code: MMs01841672
Type: Neutral
Formula: C19H22N4O
SMILES:   o1c2c(ncnc2N2CCCC2)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C19H22N4O/c1-11(2)15-13-7-5-6-12(13)14-16-17(24-19(14)22-15)18(21-10-20-16)23-8-3-4-9-23/h10-11H,3-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=112.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -5.61046  SlogP: 3.98324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539787  Sterimol/B1: 2.31727  Sterimol/B2: 2.36585  Sterimol/B3: 4.90343
  Sterimol/B4: 7.93516  Sterimol/L: 14.9332 
 
 Surface and Volume Properties
  Accessible surface: 576.555  Positive charged surface: 456.301  Negative charged surface: 114.719  Volume: 318.125
  Hydrophobic surface: 432.607  Hydrophilic surface: 143.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.