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COMGENEX-ZINC06832571

 MMsINC code: MMs01211874
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CC(CCC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H32N2O3/c1-16(2)14-23-21(26)19-15-27-22(11-7-8-17(3)13-22)24(19)20(25)12-18-9-5-4-6-10-18/h4-6,9-10,16-17,19H,7-8,11-15H2,1-3H3,(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)=102.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.72361  SlogP: 3.13507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125405  Sterimol/B1: 2.4823  Sterimol/B2: 3.15671  Sterimol/B3: 5.97535
  Sterimol/B4: 10.1967  Sterimol/L: 16.4721 
 
 Surface and Volume Properties
  Accessible surface: 671.242  Positive charged surface: 470.057  Negative charged surface: 201.185  Volume: 381.875
  Hydrophobic surface: 564.469  Hydrophilic surface: 106.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.