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PUBCHEM-ZINC02020807

 MMsINC code: MMs02856127
Type: Ionized
Formula: C16H23N2O+
SMILES:   o1c2CCC(Cc2c2c1ccnc2)CCC[NH+](C)C
InChI:   InChI=1/C16H22N2O/c1-18(2)9-3-4-12-5-6-15-13(10-12)14-11-17-8-7-16(14)19-15/h7-8,11-12H,3-6,9-10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.373 g/mol  logS: -2.81248  SlogP: 1.85734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427479  Sterimol/B1: 1.969  Sterimol/B2: 4.17272  Sterimol/B3: 4.59667
  Sterimol/B4: 4.7409  Sterimol/L: 17.7138 
 
 Surface and Volume Properties
  Accessible surface: 530.959  Positive charged surface: 455.924  Negative charged surface: 69.5871  Volume: 276.625
  Hydrophobic surface: 443.675  Hydrophilic surface: 87.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02856126
PUBCHEM-ZINC02020807