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ENAMINE-ZINC04477070

 MMsINC code: MMs01540334
Type: Neutral
Formula: C22H23N3O5
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O5/c1-14-4-10-17(11-5-14)22(2)20(28)25(21(29)24-22)13-18(26)23-12-15-6-8-16(9-7-15)19(27)30-3/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.92572  SlogP: 2.44292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443166  Sterimol/B1: 2.11142  Sterimol/B2: 3.29675  Sterimol/B3: 4.23527
  Sterimol/B4: 8.52398  Sterimol/L: 21.1874 
 
 Surface and Volume Properties
  Accessible surface: 716.617  Positive charged surface: 457.994  Negative charged surface: 258.624  Volume: 384.875
  Hydrophobic surface: 527.19  Hydrophilic surface: 189.427
 
 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.