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PUBCHEM-ZINC05650266

 MMsINC code: MMs03336487
Type: Ionized
Formula: C17H23N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)C1C2CC(C1)CC2
InChI:   InChI=1/C17H22N2/c1-2-4-16-15(3-1)14(11-19-16)7-8-18-17-10-12-5-6-13(17)9-12/h1-4,11-13,17-19H,5-10H2/p+1/t12-,13+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -3.02323  SlogP: 2.46237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648586  Sterimol/B1: 2.56163  Sterimol/B2: 3.40111  Sterimol/B3: 3.68451
  Sterimol/B4: 6.70203  Sterimol/L: 15.8776 
 
 Surface and Volume Properties
  Accessible surface: 527.273  Positive charged surface: 376.087  Negative charged surface: 146.257  Volume: 277.625
  Hydrophobic surface: 458.821  Hydrophilic surface: 68.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03336486
PUBCHEM-ZINC05650266