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CHEMBLOCK-ZINC00099043

 MMsINC code: MMs00497445
Type: Tautomer
Formula: C21H27N3+2
SMILES:   [nH+]1c2c(ccc3c2cccc3)c(NCC[NH+]2CCCCC2)cc1C
InChI:   InChI=1/C21H25N3/c1-16-15-20(22-11-14-24-12-5-2-6-13-24)19-10-9-17-7-3-4-8-18(17)21(19)23-16/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.56441  SlogP: 2.59622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214316  Sterimol/B1: 1.969  Sterimol/B2: 3.11473  Sterimol/B3: 3.55463
  Sterimol/B4: 8.8292  Sterimol/L: 19.0292 
 
 Surface and Volume Properties
  Accessible surface: 615.949  Positive charged surface: 443.559  Negative charged surface: 156.906  Volume: 346.25
  Hydrophobic surface: 561.996  Hydrophilic surface: 53.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00497444
CHEMBLOCK-ZINC00099043