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COMGENEX-ZINC06765028

 MMsINC code: MMs01200496
Type: Neutral
Formula: C22H32N2O5
SMILES:   O1CC(N(C(=O)c2c(OC)cccc2OC)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C22H32N2O5/c1-5-13-23-20(25)16-14-29-22(11-9-15(2)10-12-22)24(16)21(26)19-17(27-3)7-6-8-18(19)28-4/h6-8,15-16H,5,9-14H2,1-4H3,(H,23,25)/t15-,16-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -4.56113  SlogP: 2.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293515  Sterimol/B1: 4.67086  Sterimol/B2: 4.93416  Sterimol/B3: 5.4204
  Sterimol/B4: 6.85503  Sterimol/L: 15.5761 
 
 Surface and Volume Properties
  Accessible surface: 629.387  Positive charged surface: 516.203  Negative charged surface: 113.183  Volume: 393.875
  Hydrophobic surface: 556.448  Hydrophilic surface: 72.939
 
 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.