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PUBCHEM-ZINC06762633

 MMsINC code: MMs03856031
Type: Ionized
Formula: C24H34N4O+2
SMILES:   o1c(ccc1-c1ccc(cc1)C([NH3+])NC(C)C)-c1ccc(cc1)C([NH3+])NC(C)
C
InChI:   InChI=1/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/p+2/t23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.563 g/mol  logS: -5.65913  SlogP: 3.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384488  Sterimol/B1: 2.20883  Sterimol/B2: 2.54868  Sterimol/B3: 5.71631
  Sterimol/B4: 8.67241  Sterimol/L: 22.2035 
 
 Surface and Volume Properties
  Accessible surface: 762.216  Positive charged surface: 531.982  Negative charged surface: 230.234  Volume: 427.75
  Hydrophobic surface: 558.141  Hydrophilic surface: 204.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03856030
PUBCHEM-ZINC06762633