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COMGENEX-ZINC06734473

 MMsINC code: MMs01197166
Type: Neutral
Formula: C23H31N3O5
SMILES:   O(C)c1cc(OC)ccc1C(=O)N(CC=C)CC(=O)N(Cc1n(ccc1)C)CCOC
InChI:   InChI=1/C23H31N3O5/c1-6-11-26(23(28)20-10-9-19(30-4)15-21(20)31-5)17-22(27)25(13-14-29-3)16-18-8-7-12-24(18)2/h6-10,12,15H,1,11,13-14,16-17H2,2-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.517 g/mol  logS: -2.48928  SlogP: 2.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171033  Sterimol/B1: 2.78176  Sterimol/B2: 3.34524  Sterimol/B3: 7.5305
  Sterimol/B4: 8.75605  Sterimol/L: 18.2689 
 
 Surface and Volume Properties
  Accessible surface: 726.346  Positive charged surface: 560.585  Negative charged surface: 165.761  Volume: 425.375
  Hydrophobic surface: 606.212  Hydrophilic surface: 120.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.