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COMGENEX-ZINC04379059

 MMsINC code: MMs01134787
Type: Neutral
Formula: C24H36N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CNC(CCCN(CC)CC)C
InChI:   InChI=1/C24H36N2O2/c1-5-26(6-2)16-10-11-20(3)25-18-22-14-15-23(24(17-22)27-4)28-19-21-12-8-7-9-13-21/h7-9,12-15,17,20,25H,5-6,10-11,16,18-19H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.564 g/mol  logS: -4.2771  SlogP: 5.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553891  Sterimol/B1: 3.99307  Sterimol/B2: 4.49481  Sterimol/B3: 4.7686
  Sterimol/B4: 7.50832  Sterimol/L: 21.4632 
 
 Surface and Volume Properties
  Accessible surface: 759.234  Positive charged surface: 550.337  Negative charged surface: 208.897  Volume: 421.5
  Hydrophobic surface: 668.105  Hydrophilic surface: 91.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01134788
COMGENEX-ZINC04379059