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PUBCHEM-ZINC06476726

 MMsINC code: MMs03756322
Type: Neutral
Formula: C21H26N2O3
SMILES:   OCC(NC(=O)Cc1c2c(ccc1)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H26N2O3/c24-14-19(21(26)22-17-10-2-1-3-11-17)23-20(25)13-16-9-6-8-15-7-4-5-12-18(15)16/h4-9,12,17,19,24H,1-3,10-11,13-14H2,(H,22,26)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.91153  SlogP: 2.30827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427921  Sterimol/B1: 2.79741  Sterimol/B2: 2.98833  Sterimol/B3: 3.90381
  Sterimol/B4: 7.19254  Sterimol/L: 19.1539 
 
 Surface and Volume Properties
  Accessible surface: 645.427  Positive charged surface: 439.808  Negative charged surface: 196.777  Volume: 354.5
  Hydrophobic surface: 536.056  Hydrophilic surface: 109.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.