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ASINEX-ZINC04505228

 MMsINC code: MMs00345319
Type: Neutral
Formula: C14H18N2O3
SMILES:   O1N=C(CC1C(=O)NC(CC)C)c1ccccc1O
InChI:   InChI=1/C14H18N2O3/c1-3-9(2)15-14(18)13-8-11(16-19-13)10-6-4-5-7-12(10)17/h4-7,9,13,17H,3,8H2,1-2H3,(H,15,18)/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.61491  SlogP: 1.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10677  Sterimol/B1: 3.19365  Sterimol/B2: 4.14039  Sterimol/B3: 4.18851
  Sterimol/B4: 4.37265  Sterimol/L: 15.0445 
 
 Surface and Volume Properties
  Accessible surface: 503.741  Positive charged surface: 317.249  Negative charged surface: 186.492  Volume: 255.375
  Hydrophobic surface: 346.68  Hydrophilic surface: 157.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.