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COMGENEX-ZINC06753618

 MMsINC code: MMs01199725
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(N(C(=O)c2ccc(cc2)CC)C12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C22H32N2O3/c1-4-17-8-10-18(11-9-17)21(26)24-19(20(25)23-14-16(2)3)15-27-22(24)12-6-5-7-13-22/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=278.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -5.13606  SlogP: 3.52257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106824  Sterimol/B1: 2.28771  Sterimol/B2: 3.00031  Sterimol/B3: 4.75528
  Sterimol/B4: 9.05619  Sterimol/L: 14.8422 
 
 Surface and Volume Properties
  Accessible surface: 612.674  Positive charged surface: 436.877  Negative charged surface: 175.797  Volume: 375.375
  Hydrophobic surface: 515.886  Hydrophilic surface: 96.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.