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COMGENEX-ZINC00747613

 MMsINC code: MMs01127311
Type: Neutral
Formula: C24H30N4O2
SMILES:   O=C(N1CCCCC1)c1cc(NC(=O)NCC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C24H30N4O2/c1-2-25-24(30)26-20-10-11-22(21(16-20)23(29)27-13-6-3-7-14-27)28-15-12-18-8-4-5-9-19(18)17-28/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -4.42887  SlogP: 4.28317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857687  Sterimol/B1: 3.90586  Sterimol/B2: 4.0611  Sterimol/B3: 4.43494
  Sterimol/B4: 7.92018  Sterimol/L: 19.4492 
 
 Surface and Volume Properties
  Accessible surface: 704.906  Positive charged surface: 508.889  Negative charged surface: 196.018  Volume: 406.5
  Hydrophobic surface: 586.405  Hydrophilic surface: 118.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.