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COMGENEX-ZINC06832949

 MMsINC code: MMs01212246
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C1CC1)C(=O)NC(CC)C
InChI:   InChI=1/C23H31N3O4/c1-3-16(2)24-20(27)19-15-30-23(26(19)22(29)17-7-5-4-6-8-17)11-13-25(14-12-23)21(28)18-9-10-18/h4-8,16,18-19H,3,9-15H2,1-2H3,(H,24,27)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.552 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: 0.121247  Sterimol/B1: 3.63691  Sterimol/B2: 5.19838  Sterimol/B3: 5.24216
  Sterimol/B4: 5.72636  Sterimol/L: 17.2423 
 
 Surface and Volume Properties
  Accessible surface: 638.592  Positive charged surface: 440.47  Negative charged surface: 198.121  Volume: 400.5
  Hydrophobic surface: 504.884  Hydrophilic surface: 133.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.