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PUBCHEM-ZINC05977377

 MMsINC code: MMs03472817
Type: Neutral
Formula: C24H27N3
SMILES:   [nH]1c2c(cccc2C(C)C)c(CCCCN)c1-c1cc2c(nc1)cccc2
InChI:   InChI=1/C24H27N3/c1-16(2)19-10-7-11-21-20(9-5-6-13-25)23(27-24(19)21)18-14-17-8-3-4-12-22(17)26-15-18/h3-4,7-8,10-12,14-16,27H,5-6,9,13,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.501 g/mol  logS: -5.97934  SlogP: 5.78787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997966  Sterimol/B1: 3.22167  Sterimol/B2: 4.68089  Sterimol/B3: 4.89025
  Sterimol/B4: 8.43455  Sterimol/L: 15.2402 
 
 Surface and Volume Properties
  Accessible surface: 675.689  Positive charged surface: 453.196  Negative charged surface: 213.472  Volume: 379.5
  Hydrophobic surface: 531.454  Hydrophilic surface: 144.235
 
 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


MMs03472818
PUBCHEM-ZINC05977377