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ENAMINE-ZINC05511532

 MMsINC code: MMs01618657
Type: Tautomer
Formula: C25H26N2O3
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C25H26N2O3/c28-25(26-17-20(23-13-8-16-29-23)27-14-6-1-7-15-27)24-18-9-2-4-11-21(18)30-22-12-5-3-10-19(22)24/h2-5,8-13,16,20,24H,1,6-7,14-15,17H2,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.9554  SlogP: 4.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208208  Sterimol/B1: 2.52858  Sterimol/B2: 4.97028  Sterimol/B3: 5.84123
  Sterimol/B4: 9.65706  Sterimol/L: 15.2723 
 
 Surface and Volume Properties
  Accessible surface: 677.505  Positive charged surface: 420.254  Negative charged surface: 257.251  Volume: 396.875
  Hydrophobic surface: 654.15  Hydrophilic surface: 23.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs01618656
ENAMINE-ZINC05511532