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ASINEX-ZINC00132481

 MMsINC code: MMs00080452
Type: Neutral
Formula: C21H22N3+
SMILES:   [nH+]1c2c([nH]c1CCn1c3CCCCc3c3c1cccc3)cccc2
InChI:   InChI=1/C21H21N3/c1-5-11-19-15(7-1)16-8-2-6-12-20(16)24(19)14-13-21-22-17-9-3-4-10-18(17)23-21/h1,3-5,7,9-11H,2,6,8,12-14H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.428 g/mol  logS: -4.7141  SlogP: 4.32451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249644  Sterimol/B1: 2.76774  Sterimol/B2: 2.96449  Sterimol/B3: 3.01966
  Sterimol/B4: 9.16269  Sterimol/L: 16.0982 
 
 Surface and Volume Properties
  Accessible surface: 588.047  Positive charged surface: 402.121  Negative charged surface: 180.525  Volume: 326.25
  Hydrophobic surface: 517.13  Hydrophilic surface: 70.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00080453
ASINEX-ZINC00132481