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ASINEX-ZINC04983792

 MMsINC code: MMs00421985
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C20H26N4O2/c1-3-24(4-2)14-13-22-20(26)18(15-17-11-8-12-21-17)23-19(25)16-9-6-5-7-10-16/h5-12,15,21H,3-4,13-14H2,1-2H3,(H,22,26)(H,23,25)/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -3.1913  SlogP: 2.2436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422403  Sterimol/B1: 2.6404  Sterimol/B2: 3.38519  Sterimol/B3: 4.65621
  Sterimol/B4: 9.01139  Sterimol/L: 17.8005 
 
 Surface and Volume Properties
  Accessible surface: 664.322  Positive charged surface: 408.115  Negative charged surface: 256.207  Volume: 358.625
  Hydrophobic surface: 526.687  Hydrophilic surface: 137.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00421986
ASINEX-ZINC04983792