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ASINEX-ZINC04984009

 MMsINC code: MMs00422030
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1
InChI:   InChI=1/C21H26N4O3/c26-20(17-6-2-1-3-7-17)24-19(16-18-8-4-9-22-18)21(27)23-10-5-11-25-12-14-28-15-13-25/h1-4,6-9,16,22H,5,10-15H2,(H,23,27)(H,24,26)/b19-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.03013  SlogP: 1.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271752  Sterimol/B1: 2.74651  Sterimol/B2: 3.14627  Sterimol/B3: 3.47939
  Sterimol/B4: 9.15022  Sterimol/L: 20.3332 
 
 Surface and Volume Properties
  Accessible surface: 688.179  Positive charged surface: 458.165  Negative charged surface: 230.014  Volume: 373.25
  Hydrophobic surface: 580.973  Hydrophilic surface: 107.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00422031
ASINEX-ZINC04984009