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PUBCHEM-ZINC04187956

 MMsINC code: MMs03097496
Type: Neutral
Formula: C31H34N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)COCc1ccccc1)c1ccccc1)CC(=O)NCc1cccc
c1
InChI:   InChI=1/C31H34N4O4/c36-28(32-20-25-10-4-1-5-11-25)21-34-24-35(27-14-8-3-9-15-27)31(30(34)38)16-18-33(19-17-31)29(37)23-39-22-26-12-6-2-7-13-26/h1-15H,16-24H2,(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.637 g/mol  logS: -5.70318  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479893  Sterimol/B1: 2.83232  Sterimol/B2: 3.62431  Sterimol/B3: 4.95988
  Sterimol/B4: 10.7184  Sterimol/L: 25.3773 
 
 Surface and Volume Properties
  Accessible surface: 874.304  Positive charged surface: 577.322  Negative charged surface: 296.982  Volume: 514.125
  Hydrophobic surface: 766.349  Hydrophilic surface: 107.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.