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COMGENEX-ZINC04172406

 MMsINC code: MMs01129985
Type: Neutral
Formula: C23H28N3O3+
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)N1CCCC1)c1n2c([nH+]c1)C=C(C=C2)C
InChI:   InChI=1/C23H27N3O3/c1-16-6-9-26-21(15-24-22(26)10-16)20(14-23(27)25-7-4-5-8-25)17-11-18(28-2)13-19(12-17)29-3/h6,9-13,15,20H,4-5,7-8,14H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -3.35378  SlogP: 3.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188768  Sterimol/B1: 2.18178  Sterimol/B2: 4.56872  Sterimol/B3: 5.38804
  Sterimol/B4: 11.8636  Sterimol/L: 15.4881 
 
 Surface and Volume Properties
  Accessible surface: 704.385  Positive charged surface: 564.321  Negative charged surface: 140.064  Volume: 396.625
  Hydrophobic surface: 599.923  Hydrophilic surface: 104.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01129986
COMGENEX-ZINC04172406