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ENAMINE-ZINC03311762

 MMsINC code: MMs01364368
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N(c2c(NC1CC(=O)Nc1ccccc1C)cc(cc2)C(OCC)=O)CC
InChI:   InChI=1/C22H25N3O4/c1-4-25-19-11-10-15(22(28)29-5-2)12-17(19)23-18(21(25)27)13-20(26)24-16-9-7-6-8-14(16)3/h6-12,18,23H,4-5,13H2,1-3H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.50125  SlogP: 3.34752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957835  Sterimol/B1: 2.32812  Sterimol/B2: 3.11021  Sterimol/B3: 5.22011
  Sterimol/B4: 10.7881  Sterimol/L: 17.2564 
 
 Surface and Volume Properties
  Accessible surface: 682.905  Positive charged surface: 443.303  Negative charged surface: 239.602  Volume: 382.125
  Hydrophobic surface: 525.267  Hydrophilic surface: 157.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.