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PUBCHEM-ZINC04098400

 MMsINC code: MMs03091004
Type: Neutral
Formula: C17H26N2O
SMILES:   O=C1NC2=C(C34N(CCCC3C(CC(C4)C)C2)C)CC1
InChI:   InChI=1/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.47326  SlogP: 2.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.696926  Sterimol/B1: 2.91319  Sterimol/B2: 3.00469  Sterimol/B3: 5.99371
  Sterimol/B4: 7.69477  Sterimol/L: 10.8831 
 
 Surface and Volume Properties
  Accessible surface: 463.79  Positive charged surface: 368.319  Negative charged surface: 95.4717  Volume: 280.75
  Hydrophobic surface: 371.062  Hydrophilic surface: 92.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091005
PUBCHEM-ZINC04098400