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IFLAB-ZINC00132601

 MMsINC code: MMs01974747
Type: Tautomer
Formula: C21H24N4
SMILES:   n1c(nc2c(cccc2)c1N(C)C1CCN(CC1)C)-c1ccccc1
InChI:   InChI=1/C21H24N4/c1-24-14-12-17(13-15-24)25(2)21-18-10-6-7-11-19(18)22-20(23-21)16-8-4-3-5-9-16/h3-11,17H,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -5.50902  SlogP: 3.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176851  Sterimol/B1: 2.53104  Sterimol/B2: 4.34589  Sterimol/B3: 6.27661
  Sterimol/B4: 8.65059  Sterimol/L: 15.1378 
 
 Surface and Volume Properties
  Accessible surface: 596.981  Positive charged surface: 424.727  Negative charged surface: 164.595  Volume: 343.125
  Hydrophobic surface: 573.972  Hydrophilic surface: 23.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01974746
IFLAB-ZINC00132601