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PUBCHEM-ZINC06167844

 MMsINC code: MMs03576495
Type: Neutral
Formula: C23H21N5O3
SMILES:   O1CCN(CC1)C=1N=C2N(C=CC=C2)C(=O)C=1\C=C(\C(=O)Nc1ccc(cc1)C)/
C#N
InChI:   InChI=1/C23H21N5O3/c1-16-5-7-18(8-6-16)25-22(29)17(15-24)14-19-21(27-10-12-31-13-11-27)26-20-4-2-3-9-28(20)23(19)30/h2-9,14H,10-13H2,1H3,(H,25,29)/b17-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.453 g/mol  logS: -5.40469  SlogP: 2.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241385  Sterimol/B1: 2.37332  Sterimol/B2: 6.04263  Sterimol/B3: 6.74237
  Sterimol/B4: 8.00982  Sterimol/L: 15.1451 
 
 Surface and Volume Properties
  Accessible surface: 669.404  Positive charged surface: 418.392  Negative charged surface: 251.012  Volume: 389.25
  Hydrophobic surface: 522.77  Hydrophilic surface: 146.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.