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NCID-ZINC05807688

 MMsINC code: MMs02497997
Type: Neutral
Formula: C24H32ClN3O
SMILES:   ClCCN(CCCCCCNc1c2cc(OC)ccc2nc2c1cccc2)CC
InChI:   InChI=1/C24H32ClN3O/c1-3-28(17-14-25)16-9-5-4-8-15-26-24-20-10-6-7-11-22(20)27-23-13-12-19(29-2)18-21(23)24/h6-7,10-13,18H,3-5,8-9,14-17H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.993 g/mol  logS: -5.4644  SlogP: 5.9296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419352  Sterimol/B1: 2.18162  Sterimol/B2: 5.42734  Sterimol/B3: 6.04484
  Sterimol/B4: 8.51386  Sterimol/L: 19.7569 
 
 Surface and Volume Properties
  Accessible surface: 771.8  Positive charged surface: 520.508  Negative charged surface: 242.695  Volume: 423.125
  Hydrophobic surface: 620.055  Hydrophilic surface: 151.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02497998
NCID-ZINC05807688