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PUBCHEM-ZINC04098386

 MMsINC code: MMs03090983
Type: Ionized
Formula: C18H29N2O+
SMILES:   O=C(N1C2=C(C34[NH2+]CCCC3C(CC(C4)C)C2)CCC1)C
InChI:   InChI=1/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/p+1/t12-,14+,15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=41.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.443 g/mol  logS: -2.53914  SlogP: 2.0448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40011  Sterimol/B1: 2.3751  Sterimol/B2: 3.01019  Sterimol/B3: 5.59598
  Sterimol/B4: 8.48454  Sterimol/L: 11.9336 
 
 Surface and Volume Properties
  Accessible surface: 504.685  Positive charged surface: 410.22  Negative charged surface: 94.4648  Volume: 307.375
  Hydrophobic surface: 423.482  Hydrophilic surface: 81.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03090982
PUBCHEM-ZINC04098386