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ENAMINE-ZINC03462164

 MMsINC code: MMs01457770
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)NCC(C)C
InChI:   InChI=1/C22H26N2O4/c1-16(2)14-23-20(25)15-28-22(27)19(13-17-9-5-3-6-10-17)24-21(26)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,23,25)(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.67187  SlogP: 2.34307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270337  Sterimol/B1: 3.1228  Sterimol/B2: 3.51148  Sterimol/B3: 5.75861
  Sterimol/B4: 6.30498  Sterimol/L: 20.3275 
 
 Surface and Volume Properties
  Accessible surface: 697.054  Positive charged surface: 443.123  Negative charged surface: 253.931  Volume: 379.375
  Hydrophobic surface: 555.047  Hydrophilic surface: 142.007
 
 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.