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PUBCHEM-ZINC05312202

 MMsINC code: MMs03237516
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(\C(\n1nnc2c1cccc2)=C(\C(C(O)c1ccccc1)c1ccccc1)/C)CC
InChI:   InChI=1/C25H25N3O2/c1-3-30-25(28-22-17-11-10-16-21(22)26-27-28)18(2)23(19-12-6-4-7-13-19)24(29)20-14-8-5-9-15-20/h4-17,23-24,29H,3H2,1-2H3/b25-18-/t23-,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.31231  SlogP: 5.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105773  Sterimol/B1: 2.34091  Sterimol/B2: 4.40358  Sterimol/B3: 4.45828
  Sterimol/B4: 9.12017  Sterimol/L: 16.8324 
 
 Surface and Volume Properties
  Accessible surface: 645.654  Positive charged surface: 354.107  Negative charged surface: 291.547  Volume: 394.5
  Hydrophobic surface: 548.352  Hydrophilic surface: 97.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.