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ASINEX-ZINC00633142

 MMsINC code: MMs00143772
Type: Tautomer
Formula: C23H27N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2N1CCN(CC1)CC(C)=C
InChI:   InChI=1/C23H27N5/c1-5-18-17(4)19(14-24)22-25-20-8-6-7-9-21(20)28(22)23(18)27-12-10-26(11-13-27)15-16(2)3/h6-9H,2,5,10-13,15H2,1,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.504 g/mol  logS: -4.49329  SlogP: 4.11928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11687  Sterimol/B1: 2.45811  Sterimol/B2: 2.72783  Sterimol/B3: 5.14392
  Sterimol/B4: 10.309  Sterimol/L: 15.9877 
 
 Surface and Volume Properties
  Accessible surface: 622.286  Positive charged surface: 390.896  Negative charged surface: 231.391  Volume: 384.625
  Hydrophobic surface: 460.249  Hydrophilic surface: 162.037
 
 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:


MMs00143771
ASINEX-ZINC00633142