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PUBCHEM-ZINC05978729

 MMsINC code: MMs03474065
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCC
InChI:   InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/t18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -3.50203  SlogP: 2.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10466  Sterimol/B1: 4.03875  Sterimol/B2: 4.19537  Sterimol/B3: 4.38694
  Sterimol/B4: 8.45585  Sterimol/L: 16.9136 
 
 Surface and Volume Properties
  Accessible surface: 634.85  Positive charged surface: 509.915  Negative charged surface: 124.935  Volume: 361.125
  Hydrophobic surface: 539.557  Hydrophilic surface: 95.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03474066
PUBCHEM-ZINC05978729