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PUBCHEM-ZINC02863709

 MMsINC code: MMs02945718
Type: Ionized
Formula: C20H27INO2+
SMILES:   Ic1cc(cc(OCC)c1OCCCC)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C20H26INO2/c1-3-5-11-24-20-18(21)12-17(13-19(20)23-4-2)15-22-14-16-9-7-6-8-10-16/h6-10,12-13,22H,3-5,11,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.345 g/mol  logS: -5.33258  SlogP: 4.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531155  Sterimol/B1: 3.42763  Sterimol/B2: 4.55017  Sterimol/B3: 4.94015
  Sterimol/B4: 7.63942  Sterimol/L: 19.9192 
 
 Surface and Volume Properties
  Accessible surface: 703.676  Positive charged surface: 449.46  Negative charged surface: 254.216  Volume: 380.25
  Hydrophobic surface: 622.789  Hydrophilic surface: 80.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02945717
PUBCHEM-ZINC02863709