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NCID-ZINC06002592

 MMsINC code: MMs02514572
Type: Neutral
Formula: C33H39N3O9
SMILES:   Oc1c2cc(cc1CN(Cc1cc(cc(CN(Cc3cc(cc(CN(C2)CC(O)=O)c3O)C)CC(O)
=O)c1O)C)CC(O)=O)C
InChI:   InChI=1/C33H39N3O9/c1-19-4-22-10-34(16-28(37)38)12-24-6-20(2)8-26(32(24)44)14-36(18-30(41)42)15-27-9-21(3)7-25(33(27)45)13-35(17-29(39)40)11-23(5-19)31(22)43/h4-9,43-45H,10-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=278.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 621.687 g/mol  logS: -4.98086  SlogP: 4.90086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197788  Sterimol/B1: 2.05771  Sterimol/B2: 4.83692  Sterimol/B3: 6.27991
  Sterimol/B4: 14.0907  Sterimol/L: 15.7018 
 
 Surface and Volume Properties
  Accessible surface: 803.411  Positive charged surface: 583.343  Negative charged surface: 220.067  Volume: 571.375
  Hydrophobic surface: 591.426  Hydrophilic surface: 211.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02514573
NCID-ZINC06002592