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PUBCHEM-ZINC05689960

 MMsINC code: MMs03349755
Type: Neutral
Formula: C24H28N5O2+
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)NCC(C)C)C
InChI:   InChI=1/C24H27N5O2/c1-17(2)14-25-23-26-21-20(28(23)15-18-10-6-4-7-11-18)22(30)29(24(31)27(21)3)16-19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3,(H,25,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.32869  SlogP: 4.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923059  Sterimol/B1: 2.95164  Sterimol/B2: 4.79825  Sterimol/B3: 6.04004
  Sterimol/B4: 6.97006  Sterimol/L: 17.2349 
 
 Surface and Volume Properties
  Accessible surface: 682.616  Positive charged surface: 465.008  Negative charged surface: 217.608  Volume: 417.625
  Hydrophobic surface: 548.475  Hydrophilic surface: 134.141
 
 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.