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ENAMINE-ZINC04476591

 MMsINC code: MMs01540195
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(CC)c1ccc(cc1)CN(C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1)C
InChI:   InChI=1/C22H25N3O4/c1-4-29-18-12-10-16(11-13-18)14-24(3)19(26)15-25-20(27)22(2,23-21(25)28)17-8-6-5-7-9-17/h5-13H,4,14-15H2,1-3H3,(H,23,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.34167  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081593  Sterimol/B1: 2.3199  Sterimol/B2: 3.69022  Sterimol/B3: 4.38136
  Sterimol/B4: 8.68448  Sterimol/L: 19.3036 
 
 Surface and Volume Properties
  Accessible surface: 682.05  Positive charged surface: 439.838  Negative charged surface: 242.212  Volume: 381.875
  Hydrophobic surface: 526.883  Hydrophilic surface: 155.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.