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ASINEX-ZINC04498117

 MMsINC code: MMs00343340
Type: Neutral
Formula: C17H21N3O2
SMILES:   O(CC)c1ccc(cc1)CNCCNC(=O)c1ccncc1
InChI:   InChI=1/C17H21N3O2/c1-2-22-16-5-3-14(4-6-16)13-19-11-12-20-17(21)15-7-9-18-10-8-15/h3-10,19H,2,11-13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.1853  SlogP: 2.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282063  Sterimol/B1: 2.92345  Sterimol/B2: 3.36413  Sterimol/B3: 4.03762
  Sterimol/B4: 4.86033  Sterimol/L: 21.0972 
 
 Surface and Volume Properties
  Accessible surface: 610.473  Positive charged surface: 436.267  Negative charged surface: 174.207  Volume: 305.375
  Hydrophobic surface: 498.549  Hydrophilic surface: 111.924
 
 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


MMs00343341
ASINEX-ZINC04498117