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PUBCHEM-ZINC05669597

 MMsINC code: MMs03341310
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)CCCCNC(=O)c1ccccc1)C
InChI:   InChI=1/C21H24N2O4/c1-27-21(26)18(23-20(25)17-12-6-3-7-13-17)14-8-9-15-22-19(24)16-10-4-2-5-11-16/h2-7,10-13,18H,8-9,14-15H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.48496  SlogP: 2.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417122  Sterimol/B1: 2.46264  Sterimol/B2: 3.59417  Sterimol/B3: 3.65126
  Sterimol/B4: 11.4644  Sterimol/L: 19.3329 
 
 Surface and Volume Properties
  Accessible surface: 699.612  Positive charged surface: 439.645  Negative charged surface: 259.967  Volume: 363.625
  Hydrophobic surface: 593.518  Hydrophilic surface: 106.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.