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NCID-ZINC04365682

 MMsINC code: MMs02384117
Type: Ionized
Formula: C25H35N2O+
SMILES:   OC(CCC[NH+](CCCC)CCCC)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C25H34N2O/c1-3-5-17-27(18-6-4-2)19-11-16-24(28)25-20-12-7-9-14-22(20)26-23-15-10-8-13-21(23)25/h7-10,12-15,24,28H,3-6,11,16-19H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.568 g/mol  logS: -5.95656  SlogP: 4.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570861  Sterimol/B1: 2.16554  Sterimol/B2: 3.36367  Sterimol/B3: 4.18635
  Sterimol/B4: 10.8056  Sterimol/L: 17.1011 
 
 Surface and Volume Properties
  Accessible surface: 743.938  Positive charged surface: 521.517  Negative charged surface: 214.554  Volume: 419.125
  Hydrophobic surface: 632.327  Hydrophilic surface: 111.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02384116
NCID-ZINC04365682