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CHEMBRIDGE-ZINC04844821

 MMsINC code: MMs00801156
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)n1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C24H27N3O3/c1-17-18(2)27(21-6-4-3-5-20(17)21)24(28)15-26-11-9-25(10-12-26)14-19-7-8-22-23(13-19)30-16-29-22/h3-8,13H,9-12,14-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.07319  SlogP: 2.29414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963547  Sterimol/B1: 2.56068  Sterimol/B2: 4.31884  Sterimol/B3: 4.65676
  Sterimol/B4: 7.99397  Sterimol/L: 18.1444 
 
 Surface and Volume Properties
  Accessible surface: 695.723  Positive charged surface: 476.374  Negative charged surface: 214.082  Volume: 405.375
  Hydrophobic surface: 587.89  Hydrophilic surface: 107.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00801155
CHEMBRIDGE-ZINC04844821