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ENAMINE-ZINC06552910

 MMsINC code: MMs01672717
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCc2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C21H23N3O4/c1-14-4-6-15(7-5-14)12-22-18(25)13-24-19(26)21(2,23-20(24)27)16-8-10-17(28-3)11-9-16/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.59437  SlogP: 2.66492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553822  Sterimol/B1: 3.50942  Sterimol/B2: 4.00305  Sterimol/B3: 5.77018
  Sterimol/B4: 5.82511  Sterimol/L: 18.2336 
 
 Surface and Volume Properties
  Accessible surface: 679.319  Positive charged surface: 436.63  Negative charged surface: 242.689  Volume: 363.875
  Hydrophobic surface: 516.727  Hydrophilic surface: 162.592
 
 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.