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COMGENEX-ZINC06770065

 MMsINC code: MMs01203316
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)CC(C)C)C(=O)NC1CC1
InChI:   InChI=1/C24H33N3O4/c1-16(2)14-21(28)26-12-10-24(11-13-26)27(23(30)19-7-5-4-6-17(19)3)20(15-31-24)22(29)25-18-8-9-18/h4-7,16,18,20H,8-15H2,1-3H3,(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.82986  SlogP: 2.47942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107272  Sterimol/B1: 3.00038  Sterimol/B2: 3.11697  Sterimol/B3: 5.30786
  Sterimol/B4: 7.83365  Sterimol/L: 18.0257 
 
 Surface and Volume Properties
  Accessible surface: 676.939  Positive charged surface: 488.763  Negative charged surface: 188.176  Volume: 419.125
  Hydrophobic surface: 547.897  Hydrophilic surface: 129.042
 
 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.