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ENAMINE-ZINC04477072

 MMsINC code: MMs01540335
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O5/c1-13-4-8-15(9-5-13)21(2)19(27)24(20(28)23-21)12-17(25)22-16-10-6-14(7-11-16)18(26)29-3/h4-11H,12H2,1-3H3,(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)=84.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.98168  SlogP: 2.49882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453896  Sterimol/B1: 2.99431  Sterimol/B2: 4.70322  Sterimol/B3: 4.87002
  Sterimol/B4: 5.42884  Sterimol/L: 21.2232 
 
 Surface and Volume Properties
  Accessible surface: 673.782  Positive charged surface: 420.035  Negative charged surface: 253.747  Volume: 368.125
  Hydrophobic surface: 495.873  Hydrophilic surface: 177.909
 
 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.