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ENAMINE-ZINC03885957

 MMsINC code: MMs01527614
Type: Neutral
Formula: C26H28N2O2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C26H28N2O2/c1-4-28(5-2)20-12-10-18(11-13-20)16-19-14-17(3)15-22-24(26(29)30)21-8-6-7-9-23(21)27-25(19)22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,29,30)/b19-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.03067  SlogP: 5.90207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632316  Sterimol/B1: 2.21198  Sterimol/B2: 5.83585  Sterimol/B3: 5.94507
  Sterimol/B4: 6.59759  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 694.226  Positive charged surface: 442.063  Negative charged surface: 247.365  Volume: 405.5
  Hydrophobic surface: 513.866  Hydrophilic surface: 180.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01527615
ENAMINE-ZINC03885957