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PUBCHEM-ZINC06344105

 MMsINC code: MMs03677734
Type: Neutral
Formula: C21H30N2O3
SMILES:   OCC(NC(=O)C1(CCCC1)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H30N2O3/c24-15-18(19(25)22-17-11-5-2-6-12-17)23-20(26)21(13-7-8-14-21)16-9-3-1-4-10-16/h1,3-4,9-10,17-18,24H,2,5-8,11-15H2,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.36559  SlogP: 2.4244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783322  Sterimol/B1: 2.56372  Sterimol/B2: 3.619  Sterimol/B3: 4.06023
  Sterimol/B4: 9.02069  Sterimol/L: 16.6345 
 
 Surface and Volume Properties
  Accessible surface: 629.652  Positive charged surface: 452.826  Negative charged surface: 176.826  Volume: 363.125
  Hydrophobic surface: 543.87  Hydrophilic surface: 85.782
 
 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.