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COMGENEX-ZINC06770141

 MMsINC code: MMs01203354
Type: Tautomer
Formula: C22H33N3O3
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCC(CC2)C)C(=O)NCCN(C)C
InChI:   InChI=1/C22H33N3O3/c1-16-5-7-18(8-6-16)21(27)25-19(20(26)23-13-14-24(3)4)15-28-22(25)11-9-17(2)10-12-22/h5-8,17,19H,9-15H2,1-4H3,(H,23,26)/t17-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=370.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.3032  SlogP: 2.42022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528736  Sterimol/B1: 2.78376  Sterimol/B2: 3.35717  Sterimol/B3: 4.23913
  Sterimol/B4: 8.90537  Sterimol/L: 18.3236 
 
 Surface and Volume Properties
  Accessible surface: 669.847  Positive charged surface: 514.312  Negative charged surface: 155.536  Volume: 387.125
  Hydrophobic surface: 586.917  Hydrophilic surface: 82.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01203353
COMGENEX-ZINC06770141