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COMGENEX-ZINC04561381

 MMsINC code: MMs01146320
Type: Neutral
Formula: C28H38N2O2
SMILES:   O=C(N(CCCCC)CC(=O)N1CCc2c(cccc2)C1C)c1ccc(cc1)CCCC
InChI:   InChI=1/C28H38N2O2/c1-4-6-10-19-29(28(32)25-16-14-23(15-17-25)11-7-5-2)21-27(31)30-20-18-24-12-8-9-13-26(24)22(30)3/h8-9,12-17,22H,4-7,10-11,18-21H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -7.34958  SlogP: 5.90294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728461  Sterimol/B1: 2.10486  Sterimol/B2: 3.66479  Sterimol/B3: 4.28018
  Sterimol/B4: 13.1489  Sterimol/L: 19.8902 
 
 Surface and Volume Properties
  Accessible surface: 789.829  Positive charged surface: 534.898  Negative charged surface: 254.93  Volume: 466
  Hydrophobic surface: 676.438  Hydrophilic surface: 113.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.