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COMGENEX-ZINC04875750

 MMsINC code: MMs01165244
Type: Neutral
Formula: C24H31N3O3
SMILES:   O=C(N(CCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C(CC)c1ccccc1
InChI:   InChI=1/C24H31N3O3/c1-4-15-27(24(30)21(5-2)19-9-7-6-8-10-19)17-23(29)25-16-22(28)26-20-13-11-18(3)12-14-20/h6-14,21H,4-5,15-17H2,1-3H3,(H,25,29)(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.37538  SlogP: 3.48212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549499  Sterimol/B1: 2.13859  Sterimol/B2: 3.64827  Sterimol/B3: 4.07774
  Sterimol/B4: 10.1903  Sterimol/L: 20.6735 
 
 Surface and Volume Properties
  Accessible surface: 744.898  Positive charged surface: 487.871  Negative charged surface: 257.027  Volume: 419.625
  Hydrophobic surface: 605.3  Hydrophilic surface: 139.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.