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NCID-ZINC01857008

 MMsINC code: MMs02372332
Type: Ionized
Formula: C37H34N5O2+
SMILES:   O=C(NCC[NH+](CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C)c1cc(nc2c1c
ccc2)-c1ccccc1
InChI:   InChI=1/C37H33N5O2/c1-42(22-20-38-36(43)30-24-34(26-12-4-2-5-13-26)40-32-18-10-8-16-28(30)32)23-21-39-37(44)31-25-35(27-14-6-3-7-15-27)41-33-19-11-9-17-29(31)33/h2-19,24-25H,20-23H2,1H3,(H,38,43)(H,39,44)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.712 g/mol  logS: -9.31242  SlogP: 4.7915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158358  Sterimol/B1: 2.14783  Sterimol/B2: 2.35572  Sterimol/B3: 4.77613
  Sterimol/B4: 12.113  Sterimol/L: 22.9219 
 
 Surface and Volume Properties
  Accessible surface: 995.537  Positive charged surface: 597.833  Negative charged surface: 380.188  Volume: 584.375
  Hydrophobic surface: 846.366  Hydrophilic surface: 149.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02372331
NCID-ZINC01857008