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ENAMINE-ZINC06608321

 MMsINC code: MMs01685673
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)CN1C(=O)C(NC1=O)CCc1ccccc1
InChI:   InChI=1/C21H23N3O4/c1-28-17-9-5-8-16(12-17)13-22-19(25)14-24-20(26)18(23-21(24)27)11-10-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,25)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.05648  SlogP: 2.13097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512886  Sterimol/B1: 2.52908  Sterimol/B2: 4.88127  Sterimol/B3: 4.90342
  Sterimol/B4: 5.37749  Sterimol/L: 20.6143 
 
 Surface and Volume Properties
  Accessible surface: 692.346  Positive charged surface: 442.568  Negative charged surface: 249.777  Volume: 366.125
  Hydrophobic surface: 530.515  Hydrophilic surface: 161.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.