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PUBCHEM-ZINC05763575

 MMsINC code: MMs03376926
Type: Ionized
Formula: C25H32NO2+
SMILES:   O(C(=O)C1CC1(c1ccccc1)c1ccccc1)CC[NH+]1C(CCCC1C)C
InChI:   InChI=1/C25H31NO2/c1-19-10-9-11-20(2)26(19)16-17-28-24(27)23-18-25(23,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-8,12-15,19-20,23H,9-11,16-18H2,1-2H3/p+1/t19-,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.536 g/mol  logS: -4.73426  SlogP: 3.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140901  Sterimol/B1: 2.62457  Sterimol/B2: 3.13786  Sterimol/B3: 5.69524
  Sterimol/B4: 8.6804  Sterimol/L: 15.6246 
 
 Surface and Volume Properties
  Accessible surface: 662.644  Positive charged surface: 441.361  Negative charged surface: 221.283  Volume: 411.5
  Hydrophobic surface: 588.742  Hydrophilic surface: 73.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03376925
PUBCHEM-ZINC05763575