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ENAMINE-ZINC03350050

 MMsINC code: MMs01389023
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc2c(cc(cc2)C2(NC(=O)N(CC(=O)N3CCCCC3)C2=O)C)cc1
InChI:   InChI=1/C22H25N3O4/c1-22(17-8-6-16-13-18(29-2)9-7-15(16)12-17)20(27)25(21(28)23-22)14-19(26)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.87859  SlogP: 2.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689677  Sterimol/B1: 2.17182  Sterimol/B2: 4.01901  Sterimol/B3: 4.58985
  Sterimol/B4: 9.10644  Sterimol/L: 18.86 
 
 Surface and Volume Properties
  Accessible surface: 662.692  Positive charged surface: 452.194  Negative charged surface: 199.174  Volume: 372.625
  Hydrophobic surface: 527.143  Hydrophilic surface: 135.549
 
 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.