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ASINEX-ZINC04882217

 MMsINC code: MMs00393018
Type: Neutral
Formula: C23H29N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)CC(=O)Nc1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C23H29N3O3/c27-22(24-20-10-8-19(9-11-20)18-5-2-1-3-6-18)17-25-12-14-26(15-13-25)23(28)21-7-4-16-29-21/h4,7-11,16,18H,1-3,5-6,12-15,17H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -6.16773  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393905  Sterimol/B1: 2.4869  Sterimol/B2: 3.34022  Sterimol/B3: 4.58692
  Sterimol/B4: 8.61942  Sterimol/L: 20.1148 
 
 Surface and Volume Properties
  Accessible surface: 702.833  Positive charged surface: 500.863  Negative charged surface: 201.97  Volume: 390.875
  Hydrophobic surface: 627.15  Hydrophilic surface: 75.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00393019
ASINEX-ZINC04882217