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CHEMBRIDGE-ZINC00668762

 MMsINC code: MMs00638789
Type: Neutral
Formula: C28H50N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)CCC1CCCCC1)C)CCC1CCCCC1
InChI:   InChI=1/C28H50N2O2/c1-27(2)18-24(30-26(32)17-15-23-12-8-5-9-13-23)19-28(3,20-27)21-29-25(31)16-14-22-10-6-4-7-11-22/h22-24H,4-21H2,1-3H3,(H,29,31)(H,30,32)/t24-,28+/m1/s1

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Potential Energy
Epot(MMFF94)=71.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.72 g/mol  logS: -8.59696  SlogP: 6.5248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387783  Sterimol/B1: 1.97079  Sterimol/B2: 3.74769  Sterimol/B3: 3.9597
  Sterimol/B4: 12.1538  Sterimol/L: 22.3794 
 
 Surface and Volume Properties
  Accessible surface: 822.407  Positive charged surface: 647.729  Negative charged surface: 174.678  Volume: 489.625
  Hydrophobic surface: 717.646  Hydrophilic surface: 104.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.