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CHEMDIV-ZINC06819332

 MMsINC code: MMs01042870
Type: Neutral
Formula: C24H33N3O
SMILES:   O=C(Nc1cc(C)c(cc1)C)NCC1CCN(CC1)Cc1cc(ccc1C)C
InChI:   InChI=1/C24H33N3O/c1-17-5-6-19(3)22(13-17)16-27-11-9-21(10-12-27)15-25-24(28)26-23-8-7-18(2)20(4)14-23/h5-8,13-14,21H,9-12,15-16H2,1-4H3,(H2,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.548 g/mol  logS: -5.61837  SlogP: 5.22038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482718  Sterimol/B1: 2.0777  Sterimol/B2: 2.50911  Sterimol/B3: 5.65497
  Sterimol/B4: 8.9934  Sterimol/L: 19.8441 
 
 Surface and Volume Properties
  Accessible surface: 718.88  Positive charged surface: 504.632  Negative charged surface: 214.247  Volume: 404.75
  Hydrophobic surface: 654.438  Hydrophilic surface: 64.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01042871
CHEMDIV-ZINC06819332