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ENAMINE-ZINC06587196

 MMsINC code: MMs01678933
Type: Neutral
Formula: C22H40N4O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)NC1CCCC1)C)NC1CCCC1
InChI:   InChI=1/C22H40N4O2/c1-21(2)12-18(26-20(28)25-17-10-6-7-11-17)13-22(3,14-21)15-23-19(27)24-16-8-4-5-9-16/h16-18H,4-15H2,1-3H3,(H2,23,24,27)(H2,25,26,28)/t18-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.588 g/mol  logS: -3.79442  SlogP: 4.055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700331  Sterimol/B1: 2.39327  Sterimol/B2: 2.50261  Sterimol/B3: 4.90634
  Sterimol/B4: 11.1509  Sterimol/L: 18.4063 
 
 Surface and Volume Properties
  Accessible surface: 737.404  Positive charged surface: 565.63  Negative charged surface: 171.773  Volume: 413.75
  Hydrophobic surface: 587.518  Hydrophilic surface: 149.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.