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CHEMBRIDGE-ZINC02855764

 MMsINC code: MMs00727549
Type: Neutral
Formula: C24H23N3O3
SMILES:   o1c2cccnc2nc1-c1ccc(NC(=O)COc2ccc(cc2)C(CC)C)cc1
InChI:   InChI=1/C24H23N3O3/c1-3-16(2)17-8-12-20(13-9-17)29-15-22(28)26-19-10-6-18(7-11-19)24-27-23-21(30-24)5-4-14-25-23/h4-14,16H,3,15H2,1-2H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -9.21842  SlogP: 5.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134501  Sterimol/B1: 2.52265  Sterimol/B2: 3.86556  Sterimol/B3: 4.86552
  Sterimol/B4: 4.8776  Sterimol/L: 25.0714 
 
 Surface and Volume Properties
  Accessible surface: 720.635  Positive charged surface: 457.849  Negative charged surface: 262.786  Volume: 390
  Hydrophobic surface: 563.409  Hydrophilic surface: 157.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.