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COMGENEX-ZINC06836871

 MMsINC code: MMs01215354
Type: Neutral
Formula: C20H30N2O5
SMILES:   O1CCCC1CN(C(=O)CCC)CC(=O)c1c(C)c(n(C)c1C)C(OC)=O
InChI:   InChI=1/C20H30N2O5/c1-6-8-17(24)22(11-15-9-7-10-27-15)12-16(23)18-13(2)19(20(25)26-5)21(4)14(18)3/h15H,6-12H2,1-5H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -2.52148  SlogP: 2.77814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678134  Sterimol/B1: 2.45686  Sterimol/B2: 3.61744  Sterimol/B3: 4.22982
  Sterimol/B4: 10.9157  Sterimol/L: 17.147 
 
 Surface and Volume Properties
  Accessible surface: 668.244  Positive charged surface: 513.558  Negative charged surface: 154.685  Volume: 381.625
  Hydrophobic surface: 553.352  Hydrophilic surface: 114.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.