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ENAMINE-ZINC06861530

 MMsINC code: MMs01707301
Type: Neutral
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)=125.733 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: 0.0428475  Sterimol/B1: 2.50583  Sterimol/B2: 2.56199  Sterimol/B3: 4.91621
  Sterimol/B4: 11.1974  Sterimol/L: 21.3013 
 
 Surface and Volume Properties
  Accessible surface: 772.547  Positive charged surface: 545.42  Negative charged surface: 216.334  Volume: 433.5
  Hydrophobic surface: 708.201  Hydrophilic surface: 64.346
 
 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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Ions/Tautomers related molecules


MMs01707302
ENAMINE-ZINC06861530


MMs01707303
ENAMINE-ZINC06861530