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COMGENEX-ZINC00748674

MMsINC code: MMs01127409

Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C)c1cc(NC(=O)Nc2cc(C(=O)N3CCCC3)c(N3CCCCC3)cc2)ccc1
InChI:   InChI=1/C24H30N4O3/c1-31-20-9-7-8-18(16-20)25-24(30)26-19-10-11-22(27-12-3-2-4-13-27)21(17-19)23(29)28-14-5-6-15-28/h7-11,16-17H,2-6,12-15H2,1H3,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=156.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.57651  SlogP: 4.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395464  Sterimol/B1: 3.2047  Sterimol/B2: 3.78744  Sterimol/B3: 4.12857
  Sterimol/B4: 8.85647  Sterimol/L: 17.641 
 
 Surface and Volume Properties
  Accessible surface: 733.674  Positive charged surface: 555.983  Negative charged surface: 177.691  Volume: 416.75
  Hydrophobic surface: 631.745  Hydrophilic surface: 101.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.