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IBS-ZINC06764318

 MMsINC code: MMs01971674
Type: Tautomer
Formula: C21H24N6
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)CC#N)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H24N6/c1-16(2)19-14-20(26-12-10-25(9-8-22)11-13-26)27-21(24-19)18(15-23-27)17-6-4-3-5-7-17/h3-7,14-16H,9-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.465 g/mol  logS: -4.41727  SlogP: 3.23178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048263  Sterimol/B1: 2.33075  Sterimol/B2: 3.44565  Sterimol/B3: 4.20438
  Sterimol/B4: 8.41095  Sterimol/L: 17.9761 
 
 Surface and Volume Properties
  Accessible surface: 648.131  Positive charged surface: 454.556  Negative charged surface: 193.574  Volume: 362.875
  Hydrophobic surface: 500.319  Hydrophilic surface: 147.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01971673
IBS-ZINC06764318