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ASINEX-ZINC00256651

 MMsINC code: MMs00100846
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH+]1(CCCCC1)C1Cc2c(Nc3c1cccc3)cccc2
InChI:   InChI=1/C19H22N2/c1-6-12-21(13-7-1)19-14-15-8-2-4-10-17(15)20-18-11-5-3-9-16(18)19/h2-5,8-11,19-20H,1,6-7,12-14H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.79028  SlogP: 3.19167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946272  Sterimol/B1: 2.55241  Sterimol/B2: 3.02609  Sterimol/B3: 3.74609
  Sterimol/B4: 10.0245  Sterimol/L: 13.6308 
 
 Surface and Volume Properties
  Accessible surface: 519.033  Positive charged surface: 353.991  Negative charged surface: 165.042  Volume: 299.625
  Hydrophobic surface: 493.095  Hydrophilic surface: 25.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00100847
ASINEX-ZINC00256651