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PUBCHEM-ZINC06161062

 MMsINC code: MMs03572332
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C25H25N3O3/c1-18-26-23-9-5-6-10-24(23)28(18)16-21(29)17-31-22-13-11-20(12-14-22)27-25(30)15-19-7-3-2-4-8-19/h2-14,21,29H,15-17H2,1H3,(H,27,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.36452  SlogP: 4.23219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349599  Sterimol/B1: 1.99322  Sterimol/B2: 3.41372  Sterimol/B3: 4.64024
  Sterimol/B4: 8.30198  Sterimol/L: 22.1412 
 
 Surface and Volume Properties
  Accessible surface: 737.535  Positive charged surface: 447.641  Negative charged surface: 289.894  Volume: 410
  Hydrophobic surface: 641.112  Hydrophilic surface: 96.423
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.