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PUBCHEM-ZINC06201226

 MMsINC code: MMs03608725
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C/1\CC(CCC\1)C)c1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-15-6-5-9-19(14-15)23-24-21(26)17-10-12-18(13-11-17)22-20(25)16-7-3-2-4-8-16/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3,(H,22,25)(H,24,26)/b23-19-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.3857  SlogP: 4.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220133  Sterimol/B1: 1.98742  Sterimol/B2: 2.92627  Sterimol/B3: 3.37688
  Sterimol/B4: 7.77898  Sterimol/L: 20.5625 
 
 Surface and Volume Properties
  Accessible surface: 652.435  Positive charged surface: 389.931  Negative charged surface: 262.505  Volume: 347
  Hydrophobic surface: 531.122  Hydrophilic surface: 121.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.