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CHEMDIV-ZINC06940613

 MMsINC code: MMs01066017
Type: Neutral
Formula: C22H30N2O5
SMILES:   O1c2c(c3c(oc(C(=O)NCCCN4CCOCC4)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C22H30N2O5/c1-14-18-16(5-6-17-19(18)15(25)13-22(2,3)29-17)28-20(14)21(26)23-7-4-8-24-9-11-27-12-10-24/h5-6,15,25H,4,7-13H2,1-3H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -4.5073  SlogP: 2.88332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224647  Sterimol/B1: 2.06547  Sterimol/B2: 3.07741  Sterimol/B3: 3.84816
  Sterimol/B4: 7.5018  Sterimol/L: 22.0185 
 
 Surface and Volume Properties
  Accessible surface: 692.05  Positive charged surface: 533.057  Negative charged surface: 153.9  Volume: 389
  Hydrophobic surface: 558.773  Hydrophilic surface: 133.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01066018
CHEMDIV-ZINC06940613