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COMGENEX-ZINC05097611

 MMsINC code: MMs01175296
Type: Neutral
Formula: C24H31N4O3+
SMILES:   O(C)c1cc(OC)ccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C24H30N4O3/c1-16-7-10-21(17(2)13-16)28-22(24(29)25-11-12-27(3)4)15-20(26-28)19-9-8-18(30-5)14-23(19)31-6/h7-10,13-15H,11-12H2,1-6H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.84167  SlogP: 2.04764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521681  Sterimol/B1: 2.1878  Sterimol/B2: 3.50401  Sterimol/B3: 4.0642
  Sterimol/B4: 10.3412  Sterimol/L: 20.2958 
 
 Surface and Volume Properties
  Accessible surface: 742.265  Positive charged surface: 562.736  Negative charged surface: 179.529  Volume: 434
  Hydrophobic surface: 622.512  Hydrophilic surface: 119.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01175297
COMGENEX-ZINC05097611