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ASINEX-ZINC03010447

 MMsINC code: MMs00283307
Type: Neutral
Formula: C16H26N4O3
SMILES:   O(Cc1ccccc1)CC(N)C(=O)NC(CC(C)C)C(=O)NN
InChI:   InChI=1/C16H26N4O3/c1-11(2)8-14(16(22)20-18)19-15(21)13(17)10-23-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17-18H2,1-2H3,(H,19,21)(H,20,22)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.409 g/mol  logS: -3.18292  SlogP: 0.3177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678499  Sterimol/B1: 2.29799  Sterimol/B2: 3.51254  Sterimol/B3: 4.10218
  Sterimol/B4: 8.30025  Sterimol/L: 18.2473 
 
 Surface and Volume Properties
  Accessible surface: 630.198  Positive charged surface: 419.804  Negative charged surface: 210.394  Volume: 324.25
  Hydrophobic surface: 377.505  Hydrophilic surface: 252.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00283308
ASINEX-ZINC03010447