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CHEMDIV-ZINC04760893

 MMsINC code: MMs00948346
Type: Ionized
Formula: C31H35N4O5+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH+]1CCN(CC1)C(=O)c1c2c(cccc2)c(nc1)Nc
1ccccc1OC
InChI:   InChI=1/C31H34N4O5/c1-37-26-12-8-7-11-25(26)33-30-23-10-6-5-9-22(23)24(19-32-30)31(36)35-17-15-34(16-18-35)20-21-13-14-27(38-2)29(40-4)28(21)39-3/h5-14,19H,15-18,20H2,1-4H3,(H,32,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.644 g/mol  logS: -5.9681  SlogP: 3.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141451  Sterimol/B1: 2.95849  Sterimol/B2: 3.73352  Sterimol/B3: 7.1381
  Sterimol/B4: 9.46411  Sterimol/L: 19.7801 
 
 Surface and Volume Properties
  Accessible surface: 881.592  Positive charged surface: 676.595  Negative charged surface: 197.266  Volume: 531.125
  Hydrophobic surface: 807.406  Hydrophilic surface: 74.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00948345
CHEMDIV-ZINC04760893