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PUBCHEM-ZINC03604196

 MMsINC code: MMs03019937
Type: Ionized
Formula: C21H32N3O+
SMILES:   OC1(c2c(n(nc2C(C)(C)C)CC)-c2c1cccc2)CCC[NH+](C)C
InChI:   InChI=1/C21H31N3O/c1-7-24-18-15-11-8-9-12-16(15)21(25,13-10-14-23(5)6)17(18)19(22-24)20(2,3)4/h8-9,11-12,25H,7,10,13-14H2,1-6H3/p+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.507 g/mol  logS: -3.52648  SlogP: 2.9194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929893  Sterimol/B1: 3.26108  Sterimol/B2: 4.06907  Sterimol/B3: 5.63723
  Sterimol/B4: 7.46768  Sterimol/L: 16.2593 
 
 Surface and Volume Properties
  Accessible surface: 626.946  Positive charged surface: 490.929  Negative charged surface: 136.017  Volume: 373.5
  Hydrophobic surface: 472.045  Hydrophilic surface: 154.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03019936
PUBCHEM-ZINC03604196