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NCID-ZINC05121039

 MMsINC code: MMs02443248
Type: Ionized
Formula: C24H37N4O2+
SMILES:   OC(CN1CC[NH+](CC1)CC(O)CNc1ccc(cc1)C)CNc1ccc(cc1)C
InChI:   InChI=1/C24H36N4O2/c1-19-3-7-21(8-4-19)25-15-23(29)17-27-11-13-28(14-12-27)18-24(30)16-26-22-9-5-20(2)6-10-22/h3-10,23-26,29-30H,11-18H2,1-2H3/p+1/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -3.23513  SlogP: 0.74974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288583  Sterimol/B1: 2.98325  Sterimol/B2: 3.53073  Sterimol/B3: 3.89367
  Sterimol/B4: 6.3896  Sterimol/L: 26.8551 
 
 Surface and Volume Properties
  Accessible surface: 796.554  Positive charged surface: 581.649  Negative charged surface: 214.905  Volume: 437.375
  Hydrophobic surface: 691.061  Hydrophilic surface: 105.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02443247
NCID-ZINC05121039