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ENAMINE-ZINC06510200

 MMsINC code: MMs01666660
Type: Neutral
Formula: C23H35N3O4
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C
InChI:   InChI=1/C23H35N3O4/c1-7-30-22(29)26-14-12-25(13-15-26)21(28)19(16(2)3)24-20(27)17-8-10-18(11-9-17)23(4,5)6/h8-11,16,19H,7,12-15H2,1-6H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.55 g/mol  logS: -4.96737  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071771  Sterimol/B1: 2.36866  Sterimol/B2: 2.63267  Sterimol/B3: 6.09597
  Sterimol/B4: 8.1071  Sterimol/L: 21.8088 
 
 Surface and Volume Properties
  Accessible surface: 731.693  Positive charged surface: 514.756  Negative charged surface: 216.938  Volume: 421.375
  Hydrophobic surface: 538.15  Hydrophilic surface: 193.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.