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COMGENEX-ZINC04875022

 MMsINC code: MMs01164940
Type: Neutral
Formula: C27H40N2O2
SMILES:   O(CC)c1ccc(cc1)CN(C(=O)c1ccc(cc1)CC)C(CCCN(CC)CC)C
InChI:   InChI=1/C27H40N2O2/c1-6-23-12-16-25(17-13-23)27(30)29(22(5)11-10-20-28(7-2)8-3)21-24-14-18-26(19-15-24)31-9-4/h12-19,22H,6-11,20-21H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.629 g/mol  logS: -5.84271  SlogP: 6.06697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750888  Sterimol/B1: 2.48918  Sterimol/B2: 3.97834  Sterimol/B3: 4.26051
  Sterimol/B4: 12.6418  Sterimol/L: 20.0675 
 
 Surface and Volume Properties
  Accessible surface: 796.094  Positive charged surface: 559.442  Negative charged surface: 236.652  Volume: 462.25
  Hydrophobic surface: 651.874  Hydrophilic surface: 144.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01164941
COMGENEX-ZINC04875022