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ASINEX-ZINC00862612

 MMsINC code: MMs00198059
Type: Neutral
Formula: C21H26N3+
SMILES:   [N+]1(CCc2n(c3c(c2C1)cccc3)CCc1ccc(nc1)C)(C)C
InChI:   InChI=1/C21H26N3/c1-16-8-9-17(14-22-16)10-12-23-20-7-5-4-6-18(20)19-15-24(2,3)13-11-21(19)23/h4-9,14H,10-13,15H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -2.53127  SlogP: 4.25266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446815  Sterimol/B1: 3.1659  Sterimol/B2: 3.4322  Sterimol/B3: 3.46292
  Sterimol/B4: 8.19388  Sterimol/L: 16.5643 
 
 Surface and Volume Properties
  Accessible surface: 590.967  Positive charged surface: 433.387  Negative charged surface: 152.045  Volume: 340.75
  Hydrophobic surface: 536.489  Hydrophilic surface: 54.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.