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PUBCHEM-ZINC05159306

 MMsINC code: MMs03215167
Type: Ionized
Formula: C17H23N2+
SMILES:   [NH+]1(CC(CC2C1Cc1c3c2cccc3n(c1)C)C)C
InChI:   InChI=1/C17H22N2/c1-11-7-14-13-5-4-6-15-17(13)12(10-19(15)3)8-16(14)18(2)9-11/h4-6,10-11,14,16H,7-9H2,1-3H3/p+1/t11-,14+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -2.2899  SlogP: 2.10027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157706  Sterimol/B1: 2.6909  Sterimol/B2: 4.2327  Sterimol/B3: 4.7127
  Sterimol/B4: 6.19663  Sterimol/L: 13.142 
 
 Surface and Volume Properties
  Accessible surface: 478.26  Positive charged surface: 382.56  Negative charged surface: 92.5355  Volume: 277.5
  Hydrophobic surface: 416.491  Hydrophilic surface: 61.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03215166
PUBCHEM-ZINC05159306