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COMGENEX-ZINC00746543

 MMsINC code: MMs01127118
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)CC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-4-21(26)24-18-9-10-20(19(13-18)22(27)23-15(2)3)25-12-11-16-7-5-6-8-17(16)14-25/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.47583  SlogP: 4.00237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978994  Sterimol/B1: 3.3472  Sterimol/B2: 4.37072  Sterimol/B3: 4.99956
  Sterimol/B4: 8.00467  Sterimol/L: 18.4751 
 
 Surface and Volume Properties
  Accessible surface: 672.01  Positive charged surface: 459.907  Negative charged surface: 212.103  Volume: 371.625
  Hydrophobic surface: 541.349  Hydrophilic surface: 130.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.