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PUBCHEM-ZINC04586978

 MMsINC code: MMs03137949
Type: Neutral
Formula: C32H33N3O4
SMILES:   O=C1C2=C(Nc3c(N(C(=O)CCC(O)=O)C2c2ccncc2)cccc3)CC(C1)c1ccc(c
c1)C(C)(C)C
InChI:   InChI=1/C32H33N3O4/c1-32(2,3)23-10-8-20(9-11-23)22-18-25-30(27(36)19-22)31(21-14-16-33-17-15-21)35(28(37)12-13-29(38)39)26-7-5-4-6-24(26)34-25/h4-11,14-17,22,31,34H,12-13,18-19H2,1-3H3,(H,38,39)/t22-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.633 g/mol  logS: -6.24422  SlogP: 6.24  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109723  Sterimol/B1: 4.16715  Sterimol/B2: 6.16391  Sterimol/B3: 6.44937
  Sterimol/B4: 6.61506  Sterimol/L: 20.6558 
 
 Surface and Volume Properties
  Accessible surface: 805.384  Positive charged surface: 541.819  Negative charged surface: 263.564  Volume: 503.5
  Hydrophobic surface: 574.069  Hydrophilic surface: 231.315
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03137950
PUBCHEM-ZINC04586978