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PUBCHEM-ZINC06257904

 MMsINC code: MMs03643584
Type: Ionized
Formula: C24H26N3O+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3ccncc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C24H25N3O/c25-13-5-4-8-21-22-16-20(28-17-18-6-2-1-3-7-18)9-10-23(22)27-24(21)19-11-14-26-15-12-19/h1-3,6-7,9-12,14-16,27H,4-5,8,13,17,25H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -4.73564  SlogP: 4.63987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608624  Sterimol/B1: 3.5361  Sterimol/B2: 3.99904  Sterimol/B3: 5.18455
  Sterimol/B4: 7.41582  Sterimol/L: 18.5264 
 
 Surface and Volume Properties
  Accessible surface: 710.338  Positive charged surface: 510.009  Negative charged surface: 195.494  Volume: 388.75
  Hydrophobic surface: 581.239  Hydrophilic surface: 129.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03643583
PUBCHEM-ZINC06257904