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PUBCHEM-ZINC03685924

 MMsINC code: MMs03041309
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C)c1cc(OC)ccc1-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-4-5-8-17-10-13-22-21(15-17)19(9-6-7-14-25)24(26-22)20-12-11-18(27-2)16-23(20)28-3/h10-13,15-16,26H,4-9,14,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -6.29584  SlogP: 4.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116977  Sterimol/B1: 3.0004  Sterimol/B2: 6.13044  Sterimol/B3: 6.88112
  Sterimol/B4: 7.51468  Sterimol/L: 20.1163 
 
 Surface and Volume Properties
  Accessible surface: 754.337  Positive charged surface: 607.377  Negative charged surface: 141.57  Volume: 411.125
  Hydrophobic surface: 619.447  Hydrophilic surface: 134.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03041308
PUBCHEM-ZINC03685924