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IBS-ZINC04081049

 MMsINC code: MMs01878645
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H25N3O2/c1-30-18-11-7-8-16(14-18)23-24-20(19-12-5-6-13-21(19)27-24)15-22(28-23)25(29)26-17-9-3-2-4-10-17/h5-8,11-15,17,27H,2-4,9-10H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.47907  SlogP: 5.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399931  Sterimol/B1: 2.15865  Sterimol/B2: 2.65759  Sterimol/B3: 4.08421
  Sterimol/B4: 13.5093  Sterimol/L: 17.7745 
 
 Surface and Volume Properties
  Accessible surface: 699.292  Positive charged surface: 453.293  Negative charged surface: 229.847  Volume: 394.625
  Hydrophobic surface: 626.452  Hydrophilic surface: 72.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.