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PUBCHEM-ZINC04355527

 MMsINC code: MMs03116210
Type: Neutral
Formula: C31H33N5O4
SMILES:   O(CCC)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)CNC(=O)c1ccc(OCCC)cc1)-c
1ccccc1
InChI:   InChI=1/C31H33N5O4/c1-3-18-39-27-14-10-23(11-15-27)30-25(22-36(35-30)26-8-6-5-7-9-26)20-33-34-29(37)21-32-31(38)24-12-16-28(17-13-24)40-19-4-2/h5-17,20,22H,3-4,18-19,21H2,1-2H3,(H,32,38)(H,34,37)/b33-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.636 g/mol  logS: -7.41853  SlogP: 4.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965932  Sterimol/B1: 2.21448  Sterimol/B2: 2.5469  Sterimol/B3: 4.01446
  Sterimol/B4: 12.5796  Sterimol/L: 25.7948 
 
 Surface and Volume Properties
  Accessible surface: 953.206  Positive charged surface: 604.125  Negative charged surface: 349.081  Volume: 530.125
  Hydrophobic surface: 759.478  Hydrophilic surface: 193.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.