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NCID-ZINC05884492

 MMsINC code: MMs02509665
Type: Neutral
Formula: C30H36N2O5
SMILES:   O(C)c1cc(ccc1OC)C(OCC12C3N(CC(C1)CC3CC)CCc1c2[nH]c2c1cc(OC)c
c2)=O
InChI:   InChI=1/C30H36N2O5/c1-5-19-12-18-15-30(17-37-29(33)20-6-9-25(35-3)26(13-20)36-4)27-22(10-11-32(16-18)28(19)30)23-14-21(34-2)7-8-24(23)31-27/h6-9,13-14,18-19,28,31H,5,10-12,15-17H2,1-4H3/t18-,19+,28+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=319.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.627 g/mol  logS: -5.71713  SlogP: 4.96497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182449  Sterimol/B1: 3.29484  Sterimol/B2: 3.65149  Sterimol/B3: 6.22496
  Sterimol/B4: 11.704  Sterimol/L: 18.5916 
 
 Surface and Volume Properties
  Accessible surface: 788.089  Positive charged surface: 610.525  Negative charged surface: 172.527  Volume: 485.875
  Hydrophobic surface: 692.397  Hydrophilic surface: 95.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02509666
NCID-ZINC05884492