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CHEMDIV-ZINC03655835

 MMsINC code: MMs00914976
Type: Neutral
Formula: C20H30N2O5
SMILES:   O(CC(O)CNC(CC)CO)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C20H30N2O5/c1-5-14(11-23)21-10-15(24)12-27-16-7-8-18-17(9-16)19(13(3)22(18)4)20(25)26-6-2/h7-9,14-15,21,23-24H,5-6,10-12H2,1-4H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -2.53234  SlogP: 2.12282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249128  Sterimol/B1: 3.38648  Sterimol/B2: 3.53127  Sterimol/B3: 4.75175
  Sterimol/B4: 7.66671  Sterimol/L: 19.3168 
 
 Surface and Volume Properties
  Accessible surface: 718.699  Positive charged surface: 511.265  Negative charged surface: 202.263  Volume: 378.75
  Hydrophobic surface: 527.278  Hydrophilic surface: 191.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00914977
CHEMDIV-ZINC03655835