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CHEMBLOCK-ZINC00099965

 MMsINC code: MMs00497657
Type: Neutral
Formula: C22H32N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1n2CCCCCc2nc1)C(C)(C)C
InChI:   InChI=1/C22H32N2O/c1-21(2,3)16-12-15(13-17(20(16)25)22(4,5)6)18-14-23-19-10-8-7-9-11-24(18)19/h12-14,25H,7-11H2,1-6H3

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Potential Energy
Epot(MMFF94)=125.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.511 g/mol  logS: -5.9496  SlogP: 5.84347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087135  Sterimol/B1: 2.57312  Sterimol/B2: 3.45837  Sterimol/B3: 4.11409
  Sterimol/B4: 8.5726  Sterimol/L: 14.9267 
 
 Surface and Volume Properties
  Accessible surface: 594.654  Positive charged surface: 432.089  Negative charged surface: 162.565  Volume: 362.875
  Hydrophobic surface: 462.406  Hydrophilic surface: 132.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.