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ENAMINE-ZINC04477367

 MMsINC code: MMs01540475
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H21N3O5/c1-3-21(15-7-5-4-6-8-15)19(27)24(20(28)23-21)13-17(25)22-16-11-9-14(10-12-16)18(26)29-2/h4-12H,3,13H2,1-2H3,(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)=82.1932 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: 0.0409997  Sterimol/B1: 2.63134  Sterimol/B2: 2.89715  Sterimol/B3: 4.64026
  Sterimol/B4: 6.96199  Sterimol/L: 20.2226 
 
 Surface and Volume Properties
  Accessible surface: 661.589  Positive charged surface: 406.943  Negative charged surface: 254.646  Volume: 363.75
  Hydrophobic surface: 485.905  Hydrophilic surface: 175.684
 
 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.