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ASINEX-ZINC04476142

 MMsINC code: MMs00339799
Type: Neutral
Formula: C15H18N2O3
SMILES:   o1c2c(cc1C(=O)NCCN1CCOCC1)cccc2
InChI:   InChI=1/C15H18N2O3/c18-15(16-5-6-17-7-9-19-10-8-17)14-11-12-3-1-2-4-13(12)20-14/h1-4,11H,5-10H2,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.31863  SlogP: 1.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217812  Sterimol/B1: 3.07074  Sterimol/B2: 3.15471  Sterimol/B3: 4.03261
  Sterimol/B4: 4.17201  Sterimol/L: 17.6356 
 
 Surface and Volume Properties
  Accessible surface: 537.996  Positive charged surface: 385.437  Negative charged surface: 146.716  Volume: 265.125
  Hydrophobic surface: 463.387  Hydrophilic surface: 74.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00339800
ASINEX-ZINC04476142