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ASINEX-ZINC00104431

 MMsINC code: MMs00075687
Type: Tautomer
Formula: C18H17N3
SMILES:   n1c2c(cc(cc2)C)c(N)c2CCN(c12)c1ccccc1
InChI:   InChI=1/C18H17N3/c1-12-7-8-16-15(11-12)17(19)14-9-10-21(18(14)20-16)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.355 g/mol  logS: -4.41462  SlogP: 3.81959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100288  Sterimol/B1: 2.38039  Sterimol/B2: 2.51202  Sterimol/B3: 3.87311
  Sterimol/B4: 6.12511  Sterimol/L: 15.3958 
 
 Surface and Volume Properties
  Accessible surface: 508.701  Positive charged surface: 317.646  Negative charged surface: 185.744  Volume: 279.875
  Hydrophobic surface: 436.878  Hydrophilic surface: 71.823
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00075686
ASINEX-ZINC00104431