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PUBCHEM-ZINC04699185

 MMsINC code: MMs03159242
Type: Ionized
Formula: C29H34N2O+2
SMILES:   O1CC[NH+](CC1)CCC[NH+](Cc1c2c(ccc1)cccc2)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C29H32N2O/c1-3-14-28-24(8-1)10-5-12-26(28)22-31(17-7-16-30-18-20-32-21-19-30)23-27-13-6-11-25-9-2-4-15-29(25)27/h1-6,8-15H,7,16-23H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.604 g/mol  logS: -7.12235  SlogP: 3.4161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280032  Sterimol/B1: 2.52816  Sterimol/B2: 3.40542  Sterimol/B3: 7.23946
  Sterimol/B4: 8.03579  Sterimol/L: 16.5458 
 
 Surface and Volume Properties
  Accessible surface: 683.47  Positive charged surface: 483.199  Negative charged surface: 189.945  Volume: 460
  Hydrophobic surface: 639.254  Hydrophilic surface: 44.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03159241
PUBCHEM-ZINC04699185