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COMGENEX-ZINC04588188

 MMsINC code: MMs01149618
Type: Neutral
Formula: C24H37N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCCCCC)ccc1N1CCCCC1
InChI:   InChI=1/C24H37N3O3/c1-2-3-4-6-11-23(28)26-19-12-13-22(27-14-7-5-8-15-27)21(17-19)24(29)25-18-20-10-9-16-30-20/h12-13,17,20H,2-11,14-16,18H2,1H3,(H,25,29)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -5.37969  SlogP: 4.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468455  Sterimol/B1: 3.10185  Sterimol/B2: 4.76135  Sterimol/B3: 5.48638
  Sterimol/B4: 8.93753  Sterimol/L: 21.2677 
 
 Surface and Volume Properties
  Accessible surface: 786.481  Positive charged surface: 630.049  Negative charged surface: 156.432  Volume: 432.5
  Hydrophobic surface: 679.954  Hydrophilic surface: 106.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.