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PUBCHEM-ZINC05139362

 MMsINC code: MMs03211365
Type: Neutral
Formula: C24H25N3
SMILES:   n1c2c(cc3c(c2)cccc3)c(Nc2ccc(cc2)CN(CC)CC)cc1
InChI:   InChI=1/C24H25N3/c1-3-27(4-2)17-18-9-11-21(12-10-18)26-23-13-14-25-24-16-20-8-6-5-7-19(20)15-22(23)24/h5-16H,3-4,17H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.485 g/mol  logS: -5.99749  SlogP: 6.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322919  Sterimol/B1: 2.53317  Sterimol/B2: 2.64276  Sterimol/B3: 4.69844
  Sterimol/B4: 8.1391  Sterimol/L: 19.5982 
 
 Surface and Volume Properties
  Accessible surface: 650.935  Positive charged surface: 417.401  Negative charged surface: 217.039  Volume: 372.625
  Hydrophobic surface: 568.826  Hydrophilic surface: 82.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03211366
PUBCHEM-ZINC05139362