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COMGENEX-ZINC04420940

 MMsINC code: MMs01138171
Type: Neutral
Formula: C23H36N4O2
SMILES:   O=C(NCCCN(C)C)c1cc(NC(=O)C2CCCCC2)ccc1N1CCCC1
InChI:   InChI=1/C23H36N4O2/c1-26(2)14-8-13-24-23(29)20-17-19(11-12-21(20)27-15-6-7-16-27)25-22(28)18-9-4-3-5-10-18/h11-12,17-18H,3-10,13-16H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -4.16707  SlogP: 3.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041555  Sterimol/B1: 2.80575  Sterimol/B2: 3.00099  Sterimol/B3: 4.05138
  Sterimol/B4: 12.3965  Sterimol/L: 18.7427 
 
 Surface and Volume Properties
  Accessible surface: 751.786  Positive charged surface: 622.596  Negative charged surface: 129.19  Volume: 418.375
  Hydrophobic surface: 667.62  Hydrophilic surface: 84.166
 
 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


MMs01138172
COMGENEX-ZINC04420940