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COMGENEX-ZINC04780430

 MMsINC code: MMs01159555
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C)c1ccccc1NC(=O)Nc1cc(C(=O)N2CCCC2)c(N2CCCCC2)cc1
InChI:   InChI=1/C24H30N4O3/c1-31-22-10-4-3-9-20(22)26-24(30)25-18-11-12-21(27-13-5-2-6-14-27)19(17-18)23(29)28-15-7-8-16-28/h3-4,9-12,17H,2,5-8,13-16H2,1H3,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.57651  SlogP: 4.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432237  Sterimol/B1: 2.83463  Sterimol/B2: 4.16959  Sterimol/B3: 5.15331
  Sterimol/B4: 7.68243  Sterimol/L: 17.9754 
 
 Surface and Volume Properties
  Accessible surface: 728.463  Positive charged surface: 556.193  Negative charged surface: 172.27  Volume: 417.875
  Hydrophobic surface: 636.11  Hydrophilic surface: 92.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.