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ENAMINE-ZINC03323735

 MMsINC code: MMs01371768
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CC(=O)Nc2ccccc2C(OC)=O)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H21N3O5/c1-3-21(14-9-5-4-6-10-14)19(27)24(20(28)23-21)13-17(25)22-16-12-8-7-11-15(16)18(26)29-2/h4-12H,3,13H2,1-2H3,(H,22,25)(H,23,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.70953  SlogP: 2.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502696  Sterimol/B1: 2.13115  Sterimol/B2: 3.34421  Sterimol/B3: 4.29686
  Sterimol/B4: 8.93042  Sterimol/L: 17.0666 
 
 Surface and Volume Properties
  Accessible surface: 648.846  Positive charged surface: 406.285  Negative charged surface: 242.561  Volume: 364.875
  Hydrophobic surface: 496.485  Hydrophilic surface: 152.361
 
 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.