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PUBCHEM-ZINC05293432

 MMsINC code: MMs03234200
Type: Ionized
Formula: C26H40N2O2+2
SMILES:   Oc1c(cccc1C[NH+]1CC[NH+](CC1)Cc1cccc(C(C)(C)C)c1O)C(C)(C)C
InChI:   InChI=1/C26H38N2O2/c1-25(2,3)21-11-7-9-19(23(21)29)17-27-13-15-28(16-14-27)18-20-10-8-12-22(24(20)30)26(4,5)6/h7-12,29-30H,13-18H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.618 g/mol  logS: -5.71054  SlogP: 2.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107268  Sterimol/B1: 2.39187  Sterimol/B2: 4.66713  Sterimol/B3: 6.13698
  Sterimol/B4: 7.01164  Sterimol/L: 18.3034 
 
 Surface and Volume Properties
  Accessible surface: 728.748  Positive charged surface: 544.58  Negative charged surface: 184.169  Volume: 447.375
  Hydrophobic surface: 586.356  Hydrophilic surface: 142.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03234199
PUBCHEM-ZINC05293432