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CHEMBRIDGE-ZINC04335121

 MMsINC code: MMs00768455
Type: Neutral
Formula: C16H23N3O3
SMILES:   O=C1Nc2c(NC1CC(=O)NCCCOC(C)C)cccc2
InChI:   InChI=1/C16H23N3O3/c1-11(2)22-9-5-8-17-15(20)10-14-16(21)19-13-7-4-3-6-12(13)18-14/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,17,20)(H,19,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.58559  SlogP: 1.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420142  Sterimol/B1: 2.48289  Sterimol/B2: 4.34623  Sterimol/B3: 4.72598
  Sterimol/B4: 5.71906  Sterimol/L: 18.033 
 
 Surface and Volume Properties
  Accessible surface: 596.218  Positive charged surface: 416.46  Negative charged surface: 179.759  Volume: 301.875
  Hydrophobic surface: 421.721  Hydrophilic surface: 174.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.