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ASINEX-ZINC01801867

 MMsINC code: MMs00257921
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC=1c2c(N(CC)C(=O)C=1C(=O)NCCNCC)cccc2
InChI:   InChI=1/C16H21N3O3/c1-3-17-9-10-18-15(21)13-14(20)11-7-5-6-8-12(11)19(4-2)16(13)22/h5-8,17,20H,3-4,9-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.3868  SlogP: 1.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422714  Sterimol/B1: 2.90466  Sterimol/B2: 4.3983  Sterimol/B3: 4.85136
  Sterimol/B4: 5.49134  Sterimol/L: 17.7464 
 
 Surface and Volume Properties
  Accessible surface: 576.784  Positive charged surface: 397.061  Negative charged surface: 179.722  Volume: 296.125
  Hydrophobic surface: 411.083  Hydrophilic surface: 165.701
 
 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


MMs00257922
ASINEX-ZINC01801867