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COMGENEX-ZINC06832569

 MMsINC code: MMs01211872
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)=224.995 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: 0.162523  Sterimol/B1: 2.31542  Sterimol/B2: 4.63555  Sterimol/B3: 6.34202
  Sterimol/B4: 8.37725  Sterimol/L: 15.2303 
 
 Surface and Volume Properties
  Accessible surface: 648.344  Positive charged surface: 460.986  Negative charged surface: 187.358  Volume: 379
  Hydrophobic surface: 559.577  Hydrophilic surface: 88.767
 
 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.