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ASINEX-ZINC00275108

 MMsINC code: MMs00105734
Type: Neutral
Formula: C21H19N3
SMILES:   n1c2c(n(Cc3ccccc3)c1CNc1ccccc1)cccc2
InChI:   InChI=1/C21H19N3/c1-3-9-17(10-4-1)16-24-20-14-8-7-13-19(20)23-21(24)15-22-18-11-5-2-6-12-18/h1-14,22H,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.404 g/mol  logS: -4.86267  SlogP: 5.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104329  Sterimol/B1: 2.34706  Sterimol/B2: 2.94812  Sterimol/B3: 4.3959
  Sterimol/B4: 8.74928  Sterimol/L: 15.8221 
 
 Surface and Volume Properties
  Accessible surface: 555.195  Positive charged surface: 313.199  Negative charged surface: 241.995  Volume: 323.375
  Hydrophobic surface: 505.529  Hydrophilic surface: 49.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00105735
ASINEX-ZINC00275108