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PUBCHEM-ZINC04156562

 MMsINC code: MMs03094460
Type: Neutral
Formula: C29H32N4O4
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(cc1)C)c1ccccc1-c1nc2n(C=CC=C2)c1N
C(CC(C)(C)C)(C)C
InChI:   InChI=1/C29H32N4O4/c1-19-14-15-20(17-22(19)33(35)36)27(34)37-23-12-8-7-11-21(23)25-26(31-29(5,6)18-28(2,3)4)32-16-10-9-13-24(32)30-25/h7-17,31H,18H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=546.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.599 g/mol  logS: -8.91244  SlogP: 7.11012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713884  Sterimol/B1: 3.3116  Sterimol/B2: 5.4123  Sterimol/B3: 5.5975
  Sterimol/B4: 8.44148  Sterimol/L: 18.5621 
 
 Surface and Volume Properties
  Accessible surface: 740.676  Positive charged surface: 414.016  Negative charged surface: 326.659  Volume: 474.5
  Hydrophobic surface: 568.372  Hydrophilic surface: 172.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.