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PUBCHEM-ZINC04719894

 MMsINC code: MMs03162918
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H25N3O2/c1-17-7-9-20(10-8-17)27-25(29)15-22(19-5-4-6-21(14-19)30-3)23-16-26-24-13-18(2)11-12-28(23)24/h4-14,16,22H,15H2,1-3H3,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.17918  SlogP: 5.24842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115941  Sterimol/B1: 2.96845  Sterimol/B2: 3.46409  Sterimol/B3: 6.10609
  Sterimol/B4: 8.05137  Sterimol/L: 19.5277 
 
 Surface and Volume Properties
  Accessible surface: 719.61  Positive charged surface: 466.936  Negative charged surface: 252.675  Volume: 400.875
  Hydrophobic surface: 658.904  Hydrophilic surface: 60.706
 
 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.