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CHEMBRIDGE-ZINC04178177

 MMsINC code: MMs00764741
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C(C)C)c1ccc(cc1)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C25H25N3O2/c1-16(2)30-20-9-6-19(7-10-20)23(28-22-15-17(3)12-14-26-22)21-11-8-18-5-4-13-27-24(18)25(21)29/h4-16,23,29H,1-3H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.17557  SlogP: 5.72802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133729  Sterimol/B1: 2.2575  Sterimol/B2: 3.63289  Sterimol/B3: 6.48016
  Sterimol/B4: 9.91936  Sterimol/L: 16.8697 
 
 Surface and Volume Properties
  Accessible surface: 693.642  Positive charged surface: 454.721  Negative charged surface: 233.522  Volume: 395.875
  Hydrophobic surface: 571.198  Hydrophilic surface: 122.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.