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MAYBRIDGE-ZINC04323564

 MMsINC code: MMs02166033
Type: Neutral
Formula: C24H38N4O2
SMILES:   O=C(NC1(CCCCC1)C#C)NCCCCCCNC(=O)NC1(CCCCC1)C#C
InChI:   InChI=1/C24H38N4O2/c1-3-23(15-9-7-10-16-23)27-21(29)25-19-13-5-6-14-20-26-22(30)28-24(4-2)17-11-8-12-18-24/h1-2H,5-20H2,(H2,25,27,29)(H2,26,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -5.20478  SlogP: 3.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226368  Sterimol/B1: 2.25209  Sterimol/B2: 2.34271  Sterimol/B3: 4.72246
  Sterimol/B4: 5.78475  Sterimol/L: 26.1783 
 
 Surface and Volume Properties
  Accessible surface: 798.731  Positive charged surface: 587.828  Negative charged surface: 210.903  Volume: 441.875
  Hydrophobic surface: 692.215  Hydrophilic surface: 106.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.