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PUBCHEM-ZINC03735430

 MMsINC code: MMs03063530
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCC)cc1
InChI:   InChI=1/C26H26N2O2/c1-2-29-20-10-8-19(9-11-20)25-26-22(14-15-27-25)23-16-21(12-13-24(23)28-26)30-17-18-6-4-3-5-7-18/h3-13,16,25,27-28H,2,14-15,17H2,1H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.69145  SlogP: 4.71637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498324  Sterimol/B1: 2.32718  Sterimol/B2: 3.50937  Sterimol/B3: 4.55184
  Sterimol/B4: 9.15082  Sterimol/L: 22.49 
 
 Surface and Volume Properties
  Accessible surface: 742.765  Positive charged surface: 499.5  Negative charged surface: 237.535  Volume: 409.875
  Hydrophobic surface: 652.034  Hydrophilic surface: 90.731
 
 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: 0
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Parent related molecule:


MMs03063529
PUBCHEM-ZINC03735430