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ASINEX-ZINC00532157

 MMsINC code: MMs00138315
Type: Neutral
Formula: C19H23N4+
SMILES:   [nH+]1c2c(n(CC=C)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C19H22N4/c1-4-13-23-18-8-6-5-7-17(18)21-19(23)20-14-15-9-11-16(12-10-15)22(2)3/h4-12H,1,13-14H2,2-3H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -4.26394  SlogP: 3.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563822  Sterimol/B1: 2.34938  Sterimol/B2: 4.67701  Sterimol/B3: 4.98521
  Sterimol/B4: 6.06919  Sterimol/L: 18.0987 
 
 Surface and Volume Properties
  Accessible surface: 604.562  Positive charged surface: 435.826  Negative charged surface: 168.737  Volume: 327.5
  Hydrophobic surface: 505.874  Hydrophilic surface: 98.688
 
 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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Ions/Tautomers related molecules


MMs00138316
ASINEX-ZINC00532157