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PUBCHEM-ZINC06266351

 MMsINC code: MMs03647676
Type: Ionized
Formula: C17H23N2O+
SMILES:   OCn1c2c3c(C4CC(C[NH+](C4Cc3c1)C)C)ccc2
InChI:   InChI=1/C17H22N2O/c1-11-6-14-13-4-3-5-15-17(13)12(9-19(15)10-20)7-16(14)18(2)8-11/h3-5,9,11,14,16,20H,6-8,10H2,1-2H3/p+1/t11-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -1.79286  SlogP: 1.42027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690554  Sterimol/B1: 2.26735  Sterimol/B2: 4.12498  Sterimol/B3: 4.35776
  Sterimol/B4: 6.08433  Sterimol/L: 14.0924 
 
 Surface and Volume Properties
  Accessible surface: 498.551  Positive charged surface: 375.509  Negative charged surface: 118.436  Volume: 283.375
  Hydrophobic surface: 372.328  Hydrophilic surface: 126.223
 
 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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Parent related molecule:


MMs03647675
PUBCHEM-ZINC06266351