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PUBCHEM-ZINC03738272

 MMsINC code: MMs03065242
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C26H26N2O2/c1-29-24-17-19(11-12-23(24)30-16-14-18-7-3-2-4-8-18)25-26-21(13-15-27-25)20-9-5-6-10-22(20)28-26/h2-12,17,25,27-28H,13-16H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.42571  SlogP: 4.10234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103499  Sterimol/B1: 2.11865  Sterimol/B2: 2.23942  Sterimol/B3: 6.59939
  Sterimol/B4: 10.4993  Sterimol/L: 18.0255 
 
 Surface and Volume Properties
  Accessible surface: 728.941  Positive charged surface: 510.134  Negative charged surface: 213.426  Volume: 412.375
  Hydrophobic surface: 664.256  Hydrophilic surface: 64.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03065241
PUBCHEM-ZINC03738272