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CHEMBLOCK-ZINC00099958

 MMsINC code: MMs00497654
Type: Neutral
Formula: C20H28N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1n2CCCc2nc1)C(C)(C)C
InChI:   InChI=1/C20H28N2O/c1-19(2,3)14-10-13(11-15(18(14)23)20(4,5)6)16-12-21-17-8-7-9-22(16)17/h10-12,23H,7-9H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -5.54606  SlogP: 5.06327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901191  Sterimol/B1: 2.04868  Sterimol/B2: 3.61262  Sterimol/B3: 3.66323
  Sterimol/B4: 9.0165  Sterimol/L: 13.909 
 
 Surface and Volume Properties
  Accessible surface: 564.841  Positive charged surface: 407.474  Negative charged surface: 157.367  Volume: 333.625
  Hydrophobic surface: 427.479  Hydrophilic surface: 137.362
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.