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COMGENEX-ZINC06801503

 MMsINC code: MMs01210855
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)CC(C)(C)C)C(=O)NC1CC1
InChI:   InChI=1/C24H33N3O4/c1-23(2,3)15-20(28)26-13-11-24(12-14-26)27(22(30)17-7-5-4-6-8-17)19(16-31-24)21(29)25-18-9-10-18/h4-8,18-19H,9-16H2,1-3H3,(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.87116  SlogP: 2.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761095  Sterimol/B1: 3.72188  Sterimol/B2: 4.21079  Sterimol/B3: 4.28069
  Sterimol/B4: 6.98487  Sterimol/L: 18.0488 
 
 Surface and Volume Properties
  Accessible surface: 668.075  Positive charged surface: 468.891  Negative charged surface: 199.184  Volume: 415.625
  Hydrophobic surface: 528.071  Hydrophilic surface: 140.004
 
 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.