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ENAMINE-ZINC06861562

 MMsINC code: MMs01707305
Type: Tautomer
Formula: C26H32N2O3
SMILES:   O(CC(O)CNCC(N1CCCC1)c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H32N2O3/c1-30-24-11-9-21(10-12-24)26(28-14-4-5-15-28)18-27-17-23(29)19-31-25-13-8-20-6-2-3-7-22(20)16-25/h2-3,6-13,16,23,26-27,29H,4-5,14-15,17-19H2,1H3/t23-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.14609  SlogP: 4.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336316  Sterimol/B1: 2.09293  Sterimol/B2: 2.34673  Sterimol/B3: 5.31382
  Sterimol/B4: 9.36517  Sterimol/L: 23.1161 
 
 Surface and Volume Properties
  Accessible surface: 764.759  Positive charged surface: 539.578  Negative charged surface: 214.251  Volume: 432
  Hydrophobic surface: 701.556  Hydrophilic surface: 63.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01707304
ENAMINE-ZINC06861562