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ENAMINE-ZINC05677864

 MMsINC code: MMs01632079
Type: Neutral
Formula: C21H27N3O4
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)NC12CC(CC(C2)C)(C)C
InChI:   InChI=1/C21H27N3O4/c1-13-9-20(3,4)12-21(10-13)18(27)24(19(28)23-21)11-17(26)22-16-7-5-6-15(8-16)14(2)25/h5-8,13H,9-12H2,1-4H3,(H,22,26)(H,23,28)/t13-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -5.35999  SlogP: 2.9645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054813  Sterimol/B1: 3.29717  Sterimol/B2: 3.95495  Sterimol/B3: 4.58531
  Sterimol/B4: 6.2535  Sterimol/L: 17.4087 
 
 Surface and Volume Properties
  Accessible surface: 651.437  Positive charged surface: 400.705  Negative charged surface: 250.732  Volume: 367.625
  Hydrophobic surface: 437.906  Hydrophilic surface: 213.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.