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PUBCHEM-ZINC06074438

 MMsINC code: MMs03527134
Type: Neutral
Formula: C30H33N5O4
SMILES:   O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)CCc1ccccc1)C(=O)NC(
C)(C)C)C
InChI:   InChI=1/C30H33N5O4/c1-30(2,3)31-28(37)27(22-14-16-23(17-15-22)29(38)39-4)34(19-18-21-10-6-5-7-11-21)26(36)20-35-25-13-9-8-12-24(25)32-33-35/h5-17,27H,18-20H2,1-4H3,(H,31,37)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.625 g/mol  logS: -6.25045  SlogP: 4.30707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43404  Sterimol/B1: 4.08409  Sterimol/B2: 4.16164  Sterimol/B3: 9.35119
  Sterimol/B4: 10.2868  Sterimol/L: 16.7926 
 
 Surface and Volume Properties
  Accessible surface: 848.014  Positive charged surface: 497.327  Negative charged surface: 350.687  Volume: 512.25
  Hydrophobic surface: 665.886  Hydrophilic surface: 182.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.