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COMGENEX-ZINC06801506

 MMsINC code: MMs01210858
Type: Neutral
Formula: C21H30N2O5
SMILES:   O1CC(N(C(=O)c2c(OC)cccc2OC)C12CCCCC2)C(=O)NC(C)C
InChI:   InChI=1/C21H30N2O5/c1-14(2)22-19(24)15-13-28-21(11-6-5-7-12-21)23(15)20(25)18-16(26-3)9-8-10-17(18)27-4/h8-10,14-15H,5-7,11-13H2,1-4H3,(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.48 g/mol  logS: -4.17135  SlogP: 2.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369821  Sterimol/B1: 2.4237  Sterimol/B2: 2.93004  Sterimol/B3: 7.26459
  Sterimol/B4: 8.22999  Sterimol/L: 13.6894 
 
 Surface and Volume Properties
  Accessible surface: 594.387  Positive charged surface: 485.59  Negative charged surface: 108.797  Volume: 373.25
  Hydrophobic surface: 534.538  Hydrophilic surface: 59.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.