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COMGENEX-ZINC06774204

 MMsINC code: MMs01206225
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C(C)(C)C)C(=O)NC1CC1
InChI:   InChI=1/C23H31N3O4/c1-22(2,3)21(29)25-13-11-23(12-14-25)26(20(28)16-7-5-4-6-8-16)18(15-30-23)19(27)24-17-9-10-17/h4-8,17-18H,9-15H2,1-3H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=316.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.72904  SlogP: 2.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103048  Sterimol/B1: 3.76714  Sterimol/B2: 4.47899  Sterimol/B3: 5.12916
  Sterimol/B4: 6.1874  Sterimol/L: 16.6011 
 
 Surface and Volume Properties
  Accessible surface: 635.645  Positive charged surface: 426.204  Negative charged surface: 209.441  Volume: 394
  Hydrophobic surface: 488.385  Hydrophilic surface: 147.26
 
 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.