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ASINEX-ZINC04983592

 MMsINC code: MMs00421950
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1n(ccc1)C
InChI:   InChI=1/C21H26N4O3/c1-24-10-5-8-18(24)16-19(23-20(26)17-6-3-2-4-7-17)21(27)22-9-11-25-12-14-28-15-13-25/h2-8,10,16H,9,11-15H2,1H3,(H,22,27)(H,23,26)/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -2.72237  SlogP: 1.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557457  Sterimol/B1: 2.89025  Sterimol/B2: 3.31463  Sterimol/B3: 3.9897
  Sterimol/B4: 12.5569  Sterimol/L: 16.1449 
 
 Surface and Volume Properties
  Accessible surface: 675.548  Positive charged surface: 474.356  Negative charged surface: 201.191  Volume: 374.5
  Hydrophobic surface: 578.621  Hydrophilic surface: 96.927
 
 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


MMs00421951
ASINEX-ZINC04983592