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PUBCHEM-ZINC05892494

 MMsINC code: MMs03432381
Type: Neutral
Formula: C24H26N5O2+
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C
InChI:   InChI=1/C24H25N5O2/c1-3-17-10-12-19(13-11-17)27-14-7-15-28-20-21(25-23(27)28)26(2)24(31)29(22(20)30)16-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.1246  SlogP: 4.15137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705057  Sterimol/B1: 2.76903  Sterimol/B2: 3.89897  Sterimol/B3: 4.14768
  Sterimol/B4: 8.76299  Sterimol/L: 18.4129 
 
 Surface and Volume Properties
  Accessible surface: 694.89  Positive charged surface: 497.52  Negative charged surface: 197.37  Volume: 405.75
  Hydrophobic surface: 584.417  Hydrophilic surface: 110.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.