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ENAMINE-ZINC04476613

 MMsINC code: MMs01540202
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C21H21N3O5/c1-21(16-6-4-3-5-7-16)19(27)24(20(28)23-21)13-17(25)22-12-14-8-10-15(11-9-14)18(26)29-2/h3-11H,12-13H2,1-2H3,(H,22,25)(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.4518  SlogP: 2.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422356  Sterimol/B1: 2.24564  Sterimol/B2: 2.56421  Sterimol/B3: 5.39001
  Sterimol/B4: 6.19761  Sterimol/L: 21.7669 
 
 Surface and Volume Properties
  Accessible surface: 678.217  Positive charged surface: 419.672  Negative charged surface: 258.545  Volume: 367.375
  Hydrophobic surface: 491.67  Hydrophilic surface: 186.547
 
 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.