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CHEMBRIDGE-ZINC04903342

 MMsINC code: MMs00810008
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCCC1CC
InChI:   InChI=1/C25H28N2O2/c1-3-19-9-7-8-16-27(19)25(28)22-17-24(26-23-11-6-5-10-21(22)23)18-12-14-20(15-13-18)29-4-2/h5-6,10-15,17,19H,3-4,7-9,16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.06946  SlogP: 5.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691017  Sterimol/B1: 2.24904  Sterimol/B2: 3.05282  Sterimol/B3: 5.96314
  Sterimol/B4: 9.7298  Sterimol/L: 18.1267 
 
 Surface and Volume Properties
  Accessible surface: 685.833  Positive charged surface: 448.335  Negative charged surface: 226.927  Volume: 396.375
  Hydrophobic surface: 595.089  Hydrophilic surface: 90.744
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.