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IBS-ZINC06759704

 MMsINC code: MMs01970025
Type: Ionized
Formula: C24H28NO4+
SMILES:   O1C=C(C(=O)c2c1cc(OCC[NH+]1CCC(CC1)C)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C24H27NO4/c1-17-9-11-25(12-10-17)13-14-28-20-7-8-21-23(15-20)29-16-22(24(21)26)18-3-5-19(27-2)6-4-18/h3-8,15-17H,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.491 g/mol  logS: -5.50291  SlogP: 3.005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273452  Sterimol/B1: 2.06774  Sterimol/B2: 3.34834  Sterimol/B3: 4.20022
  Sterimol/B4: 7.79031  Sterimol/L: 22.236 
 
 Surface and Volume Properties
  Accessible surface: 714.877  Positive charged surface: 517.702  Negative charged surface: 197.175  Volume: 397.75
  Hydrophobic surface: 635.061  Hydrophilic surface: 79.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01970024
IBS-ZINC06759704