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PUBCHEM-ZINC05685955

 MMsINC code: MMs03347584
Type: Ionized
Formula: C20H36N3O+
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CCN1CC[NH2+]CC1)C(C)C
InChI:   InChI=1/C20H35N3O/c1-15(2)19(24)23(12-11-22-9-7-21-8-10-22)14-16-5-6-17-13-18(16)20(17,3)4/h5,15,17-18,21H,6-14H2,1-4H3/p+1/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.528 g/mol  logS: -3.0729  SlogP: 1.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149731  Sterimol/B1: 2.14904  Sterimol/B2: 4.07556  Sterimol/B3: 4.45219
  Sterimol/B4: 9.72811  Sterimol/L: 14.9136 
 
 Surface and Volume Properties
  Accessible surface: 616.521  Positive charged surface: 450.973  Negative charged surface: 98.0686  Volume: 372.875
  Hydrophobic surface: 460.447  Hydrophilic surface: 156.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03347583
PUBCHEM-ZINC05685955