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CHEMBRIDGE-ZINC04845405

 MMsINC code: MMs00801810
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(\N=C(\N)/Cc1c2c(ccc1)cccc2)C(=O)CCC1CCCCC1
InChI:   InChI=1/C21H26N2O2/c22-20(15-18-11-6-10-17-9-4-5-12-19(17)18)23-25-21(24)14-13-16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13-15H2,(H2,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -7.29809  SlogP: 4.55817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110564  Sterimol/B1: 2.76816  Sterimol/B2: 3.00725  Sterimol/B3: 7.0416
  Sterimol/B4: 8.16588  Sterimol/L: 15.8487 
 
 Surface and Volume Properties
  Accessible surface: 636.501  Positive charged surface: 446.346  Negative charged surface: 184.337  Volume: 349.25
  Hydrophobic surface: 542.036  Hydrophilic surface: 94.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.