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CHEMBRIDGE-ZINC01141394

 MMsINC code: MMs00670058
Type: Neutral
Formula: C23H26N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(C)c(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C23H26N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-4,7-8,11-13,18-19H,5-6,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.87052  SlogP: 4.00569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752889  Sterimol/B1: 2.16346  Sterimol/B2: 4.18244  Sterimol/B3: 4.19058
  Sterimol/B4: 9.74696  Sterimol/L: 17.0548 
 
 Surface and Volume Properties
  Accessible surface: 683.091  Positive charged surface: 447.915  Negative charged surface: 235.176  Volume: 380.625
  Hydrophobic surface: 554.89  Hydrophilic surface: 128.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00670059
CHEMBRIDGE-ZINC01141394