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COMGENEX-ZINC04753430

 MMsINC code: MMs01157813
Type: Neutral
Formula: C24H31N3O2
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCCCCC)C
InChI:   InChI=1/C24H31N3O2/c1-4-6-7-12-17-25-18(3)23-26-20-14-9-8-13-19(20)24(28)27(23)21-15-10-11-16-22(21)29-5-2/h8-11,13-16,18,25H,4-7,12,17H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -6.4557  SlogP: 5.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111498  Sterimol/B1: 4.56018  Sterimol/B2: 5.1535  Sterimol/B3: 6.47517
  Sterimol/B4: 7.3464  Sterimol/L: 18.1827 
 
 Surface and Volume Properties
  Accessible surface: 726.249  Positive charged surface: 496.852  Negative charged surface: 229.396  Volume: 410.375
  Hydrophobic surface: 621.092  Hydrophilic surface: 105.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01157814
COMGENEX-ZINC04753430