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COMGENEX-ZINC05073242

 MMsINC code: MMs01172648
Type: Neutral
Formula: C25H30FN3O2
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CCCCC)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C25H30FN3O2/c1-3-4-5-15-29(25(30)27-22-11-13-24(31-2)14-12-22)19-23-10-7-16-28(23)18-20-8-6-9-21(26)17-20/h6-14,16-17H,3-5,15,18-19H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.532 g/mol  logS: -5.25293  SlogP: 6.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889365  Sterimol/B1: 2.29388  Sterimol/B2: 4.36892  Sterimol/B3: 5.14977
  Sterimol/B4: 11.83  Sterimol/L: 19.8261 
 
 Surface and Volume Properties
  Accessible surface: 762.2  Positive charged surface: 489.25  Negative charged surface: 272.95  Volume: 428
  Hydrophobic surface: 674.965  Hydrophilic surface: 87.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.