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ENAMINE-ZINC06861562

 MMsINC code: MMs01707304
Type: Neutral
Formula: C26H34N2O3+2
SMILES:   O(CC(O)C[NH2+]CC([NH+]1CCCC1)c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H32N2O3/c1-30-24-11-9-21(10-12-24)26(28-14-4-5-15-28)18-27-17-23(29)19-31-25-13-8-20-6-2-3-7-22(20)16-25/h2-3,6-13,16,23,26-27,29H,4-5,14-15,17-19H2,1H3/p+2/t23-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.09731  SlogP: 1.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361746  Sterimol/B1: 2.25955  Sterimol/B2: 3.79776  Sterimol/B3: 4.2974
  Sterimol/B4: 10.9232  Sterimol/L: 22.5083 
 
 Surface and Volume Properties
  Accessible surface: 785.716  Positive charged surface: 564.254  Negative charged surface: 210.523  Volume: 439.625
  Hydrophobic surface: 711.454  Hydrophilic surface: 74.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01707306
ENAMINE-ZINC06861562


MMs01707305
ENAMINE-ZINC06861562