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ENAMINE-ZINC04949616

 MMsINC code: MMs01569507
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1ccccc1)CC(=O)NC(C(C)C)C
InChI:   InChI=1/C22H26N2O4/c1-15(2)16(3)23-21(26)14-28-22(27)18-11-7-8-12-19(18)24-20(25)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.0286  SlogP: 3.18527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323496  Sterimol/B1: 2.38794  Sterimol/B2: 3.22768  Sterimol/B3: 4.11746
  Sterimol/B4: 9.05819  Sterimol/L: 21.2851 
 
 Surface and Volume Properties
  Accessible surface: 704.966  Positive charged surface: 448.636  Negative charged surface: 256.33  Volume: 378.625
  Hydrophobic surface: 551.034  Hydrophilic surface: 153.932
 
 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.