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IBS-ZINC02203500

 MMsINC code: MMs01801524
Type: Neutral
Formula: C20H24N4O
SMILES:   o1c2c(ncnc2N2CCCC2)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C20H24N4O/c1-12(2)10-15-13-6-5-7-14(13)16-17-18(25-20(16)23-15)19(22-11-21-17)24-8-3-4-9-24/h11-12H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -6.43913  SlogP: 4.05831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480883  Sterimol/B1: 2.37235  Sterimol/B2: 3.38986  Sterimol/B3: 3.65356
  Sterimol/B4: 8.15242  Sterimol/L: 16.4624 
 
 Surface and Volume Properties
  Accessible surface: 589.654  Positive charged surface: 464.312  Negative charged surface: 119.093  Volume: 335.125
  Hydrophobic surface: 443.906  Hydrophilic surface: 145.748
 
 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.