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IBS-ZINC02227488

 MMsINC code: MMs01809056
Type: Neutral
Formula: C20H24N4O
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2Cc1ccccc1)NCCN
InChI:   InChI=1/C20H24N4O/c1-20(2)11-15-16(12-22)19(23-9-8-21)24-18(17(15)13-25-20)10-14-6-4-3-5-7-14/h3-7H,8-11,13,21H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.18709  SlogP: 3.03232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107465  Sterimol/B1: 2.40622  Sterimol/B2: 5.03998  Sterimol/B3: 5.59227
  Sterimol/B4: 7.67044  Sterimol/L: 15.496 
 
 Surface and Volume Properties
  Accessible surface: 602.14  Positive charged surface: 411.322  Negative charged surface: 190.818  Volume: 340.125
  Hydrophobic surface: 395.568  Hydrophilic surface: 206.572
 
 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


MMs01809057
IBS-ZINC02227488