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ASINEX-ZINC04435564

MMsINC code: MMs00335704

Type: Neutral
Formula: C17H18N2O4
SMILES:   O=C1N(C=CC=C1)C(C(=O)c1ccccc1)C(=O)NCCOC
InChI:   InChI=1/C17H18N2O4/c1-23-12-10-18-17(22)15(19-11-6-5-9-14(19)20)16(21)13-7-3-2-4-8-13/h2-9,11,15H,10,12H2,1H3,(H,18,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -2.99881  SlogP: 0.9126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121703  Sterimol/B1: 3.44214  Sterimol/B2: 3.63482  Sterimol/B3: 4.00915
  Sterimol/B4: 7.03185  Sterimol/L: 14.9018 
 
 Surface and Volume Properties
  Accessible surface: 540.624  Positive charged surface: 351.2  Negative charged surface: 189.424  Volume: 298.125
  Hydrophobic surface: 471.354  Hydrophilic surface: 69.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.