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PUBCHEM-ZINC04185052

 MMsINC code: MMs03096959
Type: Neutral
Formula: C31H34N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1)CC(=O)
NCCOC
InChI:   InChI=1/C31H34N4O4/c1-39-21-18-32-28(36)22-34-23-35(27-10-6-3-7-11-27)31(30(34)38)16-19-33(20-17-31)29(37)26-14-12-25(13-15-26)24-8-4-2-5-9-24/h2-15H,16-23H2,1H3,(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.637 g/mol  logS: -6.36166  SlogP: 3.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057676  Sterimol/B1: 3.26319  Sterimol/B2: 3.59134  Sterimol/B3: 4.91747
  Sterimol/B4: 11.7817  Sterimol/L: 23.4542 
 
 Surface and Volume Properties
  Accessible surface: 850.879  Positive charged surface: 554.328  Negative charged surface: 286.095  Volume: 509.125
  Hydrophobic surface: 744.956  Hydrophilic surface: 105.923
 
 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.