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ASINEX-ZINC00199910

 MMsINC code: MMs00091040
Type: Neutral
Formula: C20H24N3+
SMILES:   [NH+]1(CCc2n(c3c(c2C1)cccc3)CCc1ccc(nc1)C)C
InChI:   InChI=1/C20H23N3/c1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h3-8,13H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -2.63726  SlogP: 2.69096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322808  Sterimol/B1: 2.9452  Sterimol/B2: 3.02154  Sterimol/B3: 4.82059
  Sterimol/B4: 7.51947  Sterimol/L: 16.0466 
 
 Surface and Volume Properties
  Accessible surface: 583.425  Positive charged surface: 422.022  Negative charged surface: 156.097  Volume: 330.5
  Hydrophobic surface: 522.478  Hydrophilic surface: 60.947
 
 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


MMs00091041
ASINEX-ZINC00199910