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ENAMINE-ZINC06588802

 MMsINC code: MMs01679789
Type: Tautomer
Formula: C25H28N2O3
SMILES:   O(C(=O)C1CCN(CC1)C(C(=O)c1c2c([nH]c1)c(ccc2)CC)c1ccccc1)C
InChI:   InChI=1/C25H28N2O3/c1-3-17-10-7-11-20-21(16-26-22(17)20)24(28)23(18-8-5-4-6-9-18)27-14-12-19(13-15-27)25(29)30-2/h4-11,16,19,23,26H,3,12-15H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.0382  SlogP: 4.63477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892702  Sterimol/B1: 2.11782  Sterimol/B2: 3.7222  Sterimol/B3: 6.24146
  Sterimol/B4: 9.28293  Sterimol/L: 18.7085 
 
 Surface and Volume Properties
  Accessible surface: 691.594  Positive charged surface: 467.835  Negative charged surface: 218.887  Volume: 404.375
  Hydrophobic surface: 591.792  Hydrophilic surface: 99.802
 
 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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Parent related molecule:


MMs01679788
ENAMINE-ZINC06588802