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COMGENEX-ZINC06832934

 MMsINC code: MMs01212232
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C1CCC1)C(=O)NC(C)C
InChI:   InChI=1/C23H31N3O4/c1-16(2)24-20(27)19-15-30-23(26(19)22(29)18-7-4-3-5-8-18)11-13-25(14-12-23)21(28)17-9-6-10-17/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=275.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.04249  SlogP: 2.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670526  Sterimol/B1: 3.18052  Sterimol/B2: 3.55304  Sterimol/B3: 4.19648
  Sterimol/B4: 7.97231  Sterimol/L: 17.9495 
 
 Surface and Volume Properties
  Accessible surface: 632.012  Positive charged surface: 336.662  Negative charged surface: 145.31  Volume: 391
  Hydrophobic surface: 542.902  Hydrophilic surface: 89.11
 
 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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Ions/Tautomers related molecules: no related molecules available.