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COMGENEX-ZINC06724506

 MMsINC code: MMs01195132
Type: Neutral
Formula: C25H30N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCCC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H30N2O3/c1-3-5-8-13-26-25(28)15-20(18-11-12-23-24(14-18)30-17-29-23)21-16-27(4-2)22-10-7-6-9-19(21)22/h6-7,9-12,14,16,20H,3-5,8,13,15,17H2,1-2H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.1425  SlogP: 5.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125297  Sterimol/B1: 3.45598  Sterimol/B2: 4.81115  Sterimol/B3: 5.69046
  Sterimol/B4: 9.90704  Sterimol/L: 19.0796 
 
 Surface and Volume Properties
  Accessible surface: 743.407  Positive charged surface: 525.115  Negative charged surface: 213.555  Volume: 414.75
  Hydrophobic surface: 601.266  Hydrophilic surface: 142.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.