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PUBCHEM-ZINC05912600

 MMsINC code: MMs03441733
Type: Neutral
Formula: C18H25N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)C
InChI:   InChI=1/C18H25N3O4/c1-12(18(24)25)20-16(22)14-7-9-21(10-8-14)17(23)15(19)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11,19H2,1H3,(H,20,22)(H,24,25)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -1.98233  SlogP: 0.38427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426464  Sterimol/B1: 2.78583  Sterimol/B2: 4.19211  Sterimol/B3: 5.11007
  Sterimol/B4: 5.55049  Sterimol/L: 17.9656 
 
 Surface and Volume Properties
  Accessible surface: 619.514  Positive charged surface: 403.697  Negative charged surface: 215.817  Volume: 335
  Hydrophobic surface: 403.14  Hydrophilic surface: 216.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.