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PUBCHEM-ZINC03737296

 MMsINC code: MMs03064516
Type: Ionized
Formula: C25H25N2O+
SMILES:   O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H24N2O/c1-16-8-10-22-20(14-16)19-12-13-26-24(25(19)27-22)21-15-18(9-11-23(21)28-2)17-6-4-3-5-7-17/h3-11,14-15,24,26-27H,12-13H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.488 g/mol  logS: -6.44626  SlogP: 4.45629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221029  Sterimol/B1: 4.2992  Sterimol/B2: 5.32397  Sterimol/B3: 5.72163
  Sterimol/B4: 8.32695  Sterimol/L: 14.9554 
 
 Surface and Volume Properties
  Accessible surface: 680.17  Positive charged surface: 465.81  Negative charged surface: 205.2  Volume: 383.5
  Hydrophobic surface: 626.365  Hydrophilic surface: 53.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs03064515
PUBCHEM-ZINC03737296