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ENAMINE-ZINC03462172

 MMsINC code: MMs01457777
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)NCCC
InChI:   InChI=1/C21H24N2O4/c1-2-13-22-19(24)15-27-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.4701  SlogP: 2.09707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261473  Sterimol/B1: 3.01363  Sterimol/B2: 3.46731  Sterimol/B3: 5.77108
  Sterimol/B4: 6.29433  Sterimol/L: 20.4162 
 
 Surface and Volume Properties
  Accessible surface: 671.511  Positive charged surface: 430.087  Negative charged surface: 241.423  Volume: 362.375
  Hydrophobic surface: 542.549  Hydrophilic surface: 128.962
 
 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.