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COMGENEX-ZINC06670978

 MMsINC code: MMs01177922
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)CN(C(=O)c1ccncc1)C(CC)C
InChI:   InChI=1/C22H29N3O4/c1-3-17(2)25(22(27)18-8-10-23-11-9-18)16-21(26)24(14-19-6-4-12-28-19)15-20-7-5-13-29-20/h4,6,8-12,17,20H,3,5,7,13-16H2,1-2H3/t17-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.30414  SlogP: 3.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107204  Sterimol/B1: 2.17069  Sterimol/B2: 2.85813  Sterimol/B3: 5.2539
  Sterimol/B4: 10.7601  Sterimol/L: 15.374 
 
 Surface and Volume Properties
  Accessible surface: 675.698  Positive charged surface: 467.91  Negative charged surface: 207.788  Volume: 391.25
  Hydrophobic surface: 570.35  Hydrophilic surface: 105.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.