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ASINEX-ZINC02921967

 MMsINC code: MMs00281231
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)NCCNCC)cccc2
InChI:   InChI=1/C17H23N3O3/c1-3-11-20-13-8-6-5-7-12(13)15(21)14(17(20)23)16(22)19-10-9-18-4-2/h5-8,18,21H,3-4,9-11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.58857  SlogP: 1.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372206  Sterimol/B1: 2.30511  Sterimol/B2: 3.18037  Sterimol/B3: 3.99545
  Sterimol/B4: 9.127  Sterimol/L: 17.7725 
 
 Surface and Volume Properties
  Accessible surface: 596.137  Positive charged surface: 413.153  Negative charged surface: 182.983  Volume: 315.125
  Hydrophobic surface: 430.799  Hydrophilic surface: 165.338
 
 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


MMs00281232
ASINEX-ZINC02921967