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COMGENEX-ZINC06832943

 MMsINC code: MMs01212240
Type: Neutral
Formula: C22H29N3O5
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C1CC1)C(=O)NCCOC
InChI:   InChI=1/C22H29N3O5/c1-29-14-11-23-19(26)18-15-30-22(25(18)21(28)16-5-3-2-4-6-16)9-12-24(13-10-22)20(27)17-7-8-17/h2-6,17-18H,7-15H2,1H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.01549  SlogP: 1.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865982  Sterimol/B1: 3.59063  Sterimol/B2: 4.53082  Sterimol/B3: 4.83727
  Sterimol/B4: 6.24143  Sterimol/L: 18.8084 
 
 Surface and Volume Properties
  Accessible surface: 660.771  Positive charged surface: 496.47  Negative charged surface: 164.301  Volume: 393.875
  Hydrophobic surface: 555.945  Hydrophilic surface: 104.826
 
 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.