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ASINEX-ZINC04910102

 MMsINC code: MMs00403337
Type: Neutral
Formula: C23H39N3O3
SMILES:   O(CCCNC(=O)CN1CCC(NC(=O)C23CC4CC(C2)CC(C3)C4)CC1)CC
InChI:   InChI=1/C23H39N3O3/c1-2-29-9-3-6-24-21(27)16-26-7-4-20(5-8-26)25-22(28)23-13-17-10-18(14-23)12-19(11-17)15-23/h17-20H,2-16H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19-,23-

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Potential Energy
Epot(MMFF94)=63.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.583 g/mol  logS: -4.45544  SlogP: 2.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269048  Sterimol/B1: 3.60395  Sterimol/B2: 3.66865  Sterimol/B3: 4.21471
  Sterimol/B4: 6.03343  Sterimol/L: 24.5754 
 
 Surface and Volume Properties
  Accessible surface: 745.533  Positive charged surface: 621.326  Negative charged surface: 124.206  Volume: 416.625
  Hydrophobic surface: 646.873  Hydrophilic surface: 98.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00403338
ASINEX-ZINC04910102