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IBS-ZINC02304889

 MMsINC code: MMs01828182
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C25H25N3O2/c1-3-17(2)18-10-14-21(15-11-18)30-16-24(29)26-20-12-8-19(9-13-20)25-27-22-6-4-5-7-23(22)28-25/h4-15,17H,3,16H2,1-2H3,(H,26,29)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -8.55663  SlogP: 5.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115633  Sterimol/B1: 2.51327  Sterimol/B2: 3.88606  Sterimol/B3: 4.26503
  Sterimol/B4: 4.78235  Sterimol/L: 25.2556 
 
 Surface and Volume Properties
  Accessible surface: 735.655  Positive charged surface: 449.352  Negative charged surface: 286.303  Volume: 400.75
  Hydrophobic surface: 606.675  Hydrophilic surface: 128.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.