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NCID-ZINC01687501

 MMsINC code: MMs02320205
Type: Neutral
Formula: C24H32N3+
SMILES:   [NH+](CCCC(Nc1cc(nc2c1cccc2)-c1ccccc1)C)(CC)CC
InChI:   InChI=1/C24H31N3/c1-4-27(5-2)17-11-12-19(3)25-24-18-23(20-13-7-6-8-14-20)26-22-16-10-9-15-21(22)24/h6-10,13-16,18-19H,4-5,11-12,17H2,1-3H3,(H,25,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.541 g/mol  logS: -5.42373  SlogP: 4.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131388  Sterimol/B1: 2.6868  Sterimol/B2: 3.51804  Sterimol/B3: 6.77676
  Sterimol/B4: 9.51081  Sterimol/L: 18.7379 
 
 Surface and Volume Properties
  Accessible surface: 714.977  Positive charged surface: 475.678  Negative charged surface: 228.499  Volume: 403.625
  Hydrophobic surface: 610.761  Hydrophilic surface: 104.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02320206
NCID-ZINC01687501