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PUBCHEM-ZINC03873866

 MMsINC code: MMs03082084
Type: Ionized
Formula: C22H31N2O+
SMILES:   OC(CCC[NH+]1C(CCCC1C)C)(c1ccccc1)c1ncccc1
InChI:   InChI=1/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/p+1/t18-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -3.50419  SlogP: 3.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162702  Sterimol/B1: 2.5023  Sterimol/B2: 3.61545  Sterimol/B3: 6.59126
  Sterimol/B4: 7.3637  Sterimol/L: 16.0378 
 
 Surface and Volume Properties
  Accessible surface: 637.259  Positive charged surface: 451.079  Negative charged surface: 186.181  Volume: 373.125
  Hydrophobic surface: 572.079  Hydrophilic surface: 65.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03082083
PUBCHEM-ZINC03873866