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ENAMINE-ZINC03885063

 MMsINC code: MMs01526970
Type: Neutral
Formula: C25H26N2O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H26N2O2/c1-3-27(4-2)19-14-12-17(13-15-19)16-18-8-7-10-21-23(25(28)29)20-9-5-6-11-22(20)26-24(18)21/h5-6,9,11-16H,3-4,7-8,10H2,1-2H3,(H,28,29)/b18-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.51545  SlogP: 5.65607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611399  Sterimol/B1: 2.16421  Sterimol/B2: 4.72933  Sterimol/B3: 5.83706
  Sterimol/B4: 6.53495  Sterimol/L: 18.2395 
 
 Surface and Volume Properties
  Accessible surface: 673.974  Positive charged surface: 425.887  Negative charged surface: 243.311  Volume: 390
  Hydrophobic surface: 513.514  Hydrophilic surface: 160.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01526971
ENAMINE-ZINC03885063