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PUBCHEM-ZINC05651350

 MMsINC code: MMs03337583
Type: Ionized
Formula: C19H25N2O+
SMILES:   OC1n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1
InChI:   InChI=1/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.12714  SlogP: 2.39917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143726  Sterimol/B1: 2.99604  Sterimol/B2: 3.04484  Sterimol/B3: 4.79355
  Sterimol/B4: 6.84518  Sterimol/L: 14.3021 
 
 Surface and Volume Properties
  Accessible surface: 497.341  Positive charged surface: 365.728  Negative charged surface: 126.422  Volume: 306.5
  Hydrophobic surface: 421.656  Hydrophilic surface: 75.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs03337582
PUBCHEM-ZINC05651350