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ASINEX-ZINC04887983

 MMsINC code: MMs00394720
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1cc(NC(=O)NC2CC3N(C(C2)CCC3)Cc2ccc(cc2)C)ccc1
InChI:   InChI=1/C23H28FN3O/c1-16-8-10-17(11-9-16)15-27-21-6-3-7-22(27)14-20(13-21)26-23(28)25-19-5-2-4-18(24)12-19/h2,4-5,8-12,20-22H,3,6-7,13-15H2,1H3,(H2,25,26,28)/t20-,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -5.16941  SlogP: 5.10772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649661  Sterimol/B1: 2.68967  Sterimol/B2: 3.30488  Sterimol/B3: 4.59194
  Sterimol/B4: 7.37461  Sterimol/L: 20.2441 
 
 Surface and Volume Properties
  Accessible surface: 660.551  Positive charged surface: 429.641  Negative charged surface: 230.91  Volume: 378.375
  Hydrophobic surface: 601.465  Hydrophilic surface: 59.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00394721
ASINEX-ZINC04887983