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IBS-ZINC02194909

 MMsINC code: MMs01798534
Type: Neutral
Formula: C22H24N6O
SMILES:   o1cccc1CNc1nc(NCc2ncccc2)c(c2c1CN(CC2)CC)C#N
InChI:   InChI=1/C22H24N6O/c1-2-28-10-8-18-19(12-23)21(25-13-16-6-3-4-9-24-16)27-22(20(18)15-28)26-14-17-7-5-11-29-17/h3-7,9,11H,2,8,10,13-15H2,1H3,(H2,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.475 g/mol  logS: -3.25779  SlogP: 4.34265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526653  Sterimol/B1: 2.87481  Sterimol/B2: 3.45829  Sterimol/B3: 4.38164
  Sterimol/B4: 10.9498  Sterimol/L: 18.4441 
 
 Surface and Volume Properties
  Accessible surface: 696.714  Positive charged surface: 456.192  Negative charged surface: 240.522  Volume: 383.75
  Hydrophobic surface: 541.587  Hydrophilic surface: 155.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01798535
IBS-ZINC02194909