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COMGENEX-ZINC06777227

 MMsINC code: MMs01209551
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)C1CC1)C(=O)NCC(C)C
InChI:   InChI=1/C24H33N3O4/c1-16(2)14-25-21(28)20-15-31-24(10-12-26(13-11-24)22(29)18-8-9-18)27(20)23(30)19-6-4-17(3)5-7-19/h4-7,16,18,20H,8-15H2,1-3H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.07752  SlogP: 2.33692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060932  Sterimol/B1: 2.12974  Sterimol/B2: 3.40902  Sterimol/B3: 4.3229
  Sterimol/B4: 9.34236  Sterimol/L: 18.9117 
 
 Surface and Volume Properties
  Accessible surface: 678.002  Positive charged surface: 462.995  Negative charged surface: 215.007  Volume: 418.25
  Hydrophobic surface: 539.135  Hydrophilic surface: 138.867
 
 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.