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VITASM-ZINC04593053

 MMsINC code: MMs03953408
Type: Neutral
Formula: C24H46N2O2
SMILES:   O=C(NC1CCCCCCCCCCC1)CCC(=O)NCC(CCCC)CC
InChI:   InChI=1/C24H46N2O2/c1-3-5-15-21(4-2)20-25-23(27)18-19-24(28)26-22-16-13-11-9-7-6-8-10-12-14-17-22/h21-22H,3-20H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=79.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.644 g/mol  logS: -7.05361  SlogP: 5.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330235  Sterimol/B1: 2.2469  Sterimol/B2: 3.05505  Sterimol/B3: 4.59152
  Sterimol/B4: 8.56788  Sterimol/L: 22.5126 
 
 Surface and Volume Properties
  Accessible surface: 779.02  Positive charged surface: 602.303  Negative charged surface: 176.717  Volume: 447.25
  Hydrophobic surface: 660.018  Hydrophilic surface: 119.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.