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ENAMINE-ZINC03448562

 MMsINC code: MMs01448938
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C26H28N2O3/c1-17-11-13-20(14-12-17)24-15-22(21-9-4-5-10-23(21)27-24)26(30)31-16-25(29)28-18(2)7-6-8-19(28)3/h4-5,9-15,18-19H,6-8,16H2,1-3H3/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=325.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.6994  SlogP: 5.15652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156498  Sterimol/B1: 2.21769  Sterimol/B2: 3.12881  Sterimol/B3: 3.17034
  Sterimol/B4: 12.3691  Sterimol/L: 18.1078 
 
 Surface and Volume Properties
  Accessible surface: 710.178  Positive charged surface: 447.415  Negative charged surface: 251.506  Volume: 409.125
  Hydrophobic surface: 612.453  Hydrophilic surface: 97.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.