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COMGENEX-ZINC04732264

 MMsINC code: MMs01155842
Type: Neutral
Formula: C24H39N3O2
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)C(NC(=O)CCCCCN)C(CC)C
InChI:   InChI=1/C24H39N3O2/c1-3-19(2)23(26-22(28)12-8-5-9-15-25)24(29)27-16-13-21(14-17-27)18-20-10-6-4-7-11-20/h4,6-7,10-11,19,21,23H,3,5,8-9,12-18,25H2,1-2H3,(H,26,28)/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.595 g/mol  logS: -4.02578  SlogP: 3.51767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522582  Sterimol/B1: 3.26045  Sterimol/B2: 4.05712  Sterimol/B3: 4.54614
  Sterimol/B4: 7.23437  Sterimol/L: 22.3137 
 
 Surface and Volume Properties
  Accessible surface: 745.387  Positive charged surface: 554.552  Negative charged surface: 190.835  Volume: 427.75
  Hydrophobic surface: 595.418  Hydrophilic surface: 149.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01155843
COMGENEX-ZINC04732264