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CHEMDIV-ZINC06817328

 MMsINC code: MMs01040835
Type: Neutral
Formula: C17H20N2O3
SMILES:   O1Cc2c(onc2C(=O)N(CCCC)CC)-c2c1cccc2
InChI:   InChI=1/C17H20N2O3/c1-3-5-10-19(4-2)17(20)15-13-11-21-14-9-7-6-8-12(14)16(13)22-18-15/h6-9H,3-5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.16366  SlogP: 3.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359461  Sterimol/B1: 2.40381  Sterimol/B2: 2.51824  Sterimol/B3: 4.21041
  Sterimol/B4: 7.3097  Sterimol/L: 17.6159 
 
 Surface and Volume Properties
  Accessible surface: 554.891  Positive charged surface: 381.666  Negative charged surface: 173.225  Volume: 296.125
  Hydrophobic surface: 456.864  Hydrophilic surface: 98.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.