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CHEMDIV-ZINC00425641

 MMsINC code: MMs00851179
Type: Neutral
Formula: C17H19N3O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C17H19N3O5/c21-17(18-3-4-20-5-7-22-8-6-20)13-10-15(25-19-13)12-1-2-14-16(9-12)24-11-23-14/h1-2,9-10H,3-8,11H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -2.86993  SlogP: 1.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129223  Sterimol/B1: 2.66191  Sterimol/B2: 2.77867  Sterimol/B3: 3.47003
  Sterimol/B4: 4.88391  Sterimol/L: 21.2095 
 
 Surface and Volume Properties
  Accessible surface: 604.401  Positive charged surface: 431.521  Negative charged surface: 172.88  Volume: 310.875
  Hydrophobic surface: 454.015  Hydrophilic surface: 150.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00851180
CHEMDIV-ZINC00425641