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ASINEX-ZINC02069006

 MMsINC code: MMs00262909
Type: Neutral
Formula: C20H26N3+
SMILES:   [NH+](CCCNc1c2c(ncc1)cc1c(c2)cccc1)(CC)CC
InChI:   InChI=1/C20H25N3/c1-3-23(4-2)13-7-11-21-19-10-12-22-20-15-17-9-6-5-8-16(17)14-18(19)20/h5-6,8-10,12,14-15H,3-4,7,11,13H2,1-2H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.449 g/mol  logS: -4.37745  SlogP: 3.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412708  Sterimol/B1: 2.23131  Sterimol/B2: 4.71958  Sterimol/B3: 5.65055
  Sterimol/B4: 7.06078  Sterimol/L: 18.4202 
 
 Surface and Volume Properties
  Accessible surface: 611.412  Positive charged surface: 422.73  Negative charged surface: 170.564  Volume: 337.75
  Hydrophobic surface: 515.753  Hydrophilic surface: 95.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00262910
ASINEX-ZINC02069006