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IFLAB-ZINC04292013

 MMsINC code: MMs02036666
Type: Neutral
Formula: C23H21N3O
SMILES:   O1c2c(C3N(N=C(C3)c3cccnc3)C1c1ccc(cc1)CC)cccc2
InChI:   InChI=1/C23H21N3O/c1-2-16-9-11-17(12-10-16)23-26-21(19-7-3-4-8-22(19)27-23)14-20(25-26)18-6-5-13-24-15-18/h3-13,15,21,23H,2,14H2,1H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -4.93494  SlogP: 5.07727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09407  Sterimol/B1: 2.37468  Sterimol/B2: 3.34348  Sterimol/B3: 4.19388
  Sterimol/B4: 9.82278  Sterimol/L: 17.503 
 
 Surface and Volume Properties
  Accessible surface: 624.949  Positive charged surface: 411.044  Negative charged surface: 213.905  Volume: 355.25
  Hydrophobic surface: 559.968  Hydrophilic surface: 64.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.