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ASINEX-ZINC04498108

 MMsINC code: MMs00343330
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C)c1cc(ccc1OC)CNCCNC(=O)c1ccncc1
InChI:   InChI=1/C17H21N3O3/c1-22-15-4-3-13(11-16(15)23-2)12-19-9-10-20-17(21)14-5-7-18-8-6-14/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -1.90847  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472781  Sterimol/B1: 2.16371  Sterimol/B2: 3.25915  Sterimol/B3: 4.44166
  Sterimol/B4: 7.29981  Sterimol/L: 20.1151 
 
 Surface and Volume Properties
  Accessible surface: 624.583  Positive charged surface: 485.334  Negative charged surface: 139.249  Volume: 312.75
  Hydrophobic surface: 522.131  Hydrophilic surface: 102.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00343331
ASINEX-ZINC04498108