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ASINEX-ZINC04983960

 MMsINC code: MMs00422022
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCC(CN(C)C)(C)C)c1ccccc1
InChI:   InChI=1/C21H28N4O2/c1-21(2,15-25(3)4)14-23-20(27)18(13-17-11-8-12-22-17)24-19(26)16-9-6-5-7-10-16/h5-13,22H,14-15H2,1-4H3,(H,23,27)(H,24,26)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.14219  SlogP: 2.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562483  Sterimol/B1: 2.81839  Sterimol/B2: 4.91709  Sterimol/B3: 5.55593
  Sterimol/B4: 6.85541  Sterimol/L: 17.4161 
 
 Surface and Volume Properties
  Accessible surface: 668.423  Positive charged surface: 427.936  Negative charged surface: 240.487  Volume: 375.75
  Hydrophobic surface: 552.703  Hydrophilic surface: 115.72
 
 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


MMs00422023
ASINEX-ZINC04983960