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PUBCHEM-ZINC03695943

 MMsINC code: MMs03045968
Type: Ionized
Formula: C26H30NO2+
SMILES:   O(C)c1cc(ccc1C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2)C(C)C
InChI:   InChI=1/C26H29NO2/c1-18(2)20-9-11-24(25(16-20)28-3)26-23-12-10-22(15-21(23)13-14-27-26)29-17-19-7-5-4-6-8-19/h4-12,15-16,18,26-27H,13-14,17H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.531 g/mol  logS: -6.42578  SlogP: 4.96837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792881  Sterimol/B1: 2.22587  Sterimol/B2: 4.29001  Sterimol/B3: 4.76288
  Sterimol/B4: 9.78555  Sterimol/L: 19.8734 
 
 Surface and Volume Properties
  Accessible surface: 722.65  Positive charged surface: 524.053  Negative charged surface: 198.597  Volume: 414.25
  Hydrophobic surface: 643.395  Hydrophilic surface: 79.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03045967
PUBCHEM-ZINC03695943