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CHEMDIV-ZINC06794931

MMsINC code: MMs01024955

Type: Neutral
Formula: C15H20N2O3
SMILES:   O(C)c1cc2n(C)c(C(O)=O)c(c2cc1)CNCCC
InChI:   InChI=1/C15H20N2O3/c1-4-7-16-9-12-11-6-5-10(20-3)8-13(11)17(2)14(12)15(18)19/h5-6,8,16H,4,7,9H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.01097  SlogP: 3.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050978  Sterimol/B1: 2.56992  Sterimol/B2: 3.18082  Sterimol/B3: 3.67677
  Sterimol/B4: 8.09367  Sterimol/L: 15.3804 
 
 Surface and Volume Properties
  Accessible surface: 528.875  Positive charged surface: 398.647  Negative charged surface: 125.5  Volume: 275.25
  Hydrophobic surface: 397.307  Hydrophilic surface: 131.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.