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ASINEX-ZINC04910165

 MMsINC code: MMs00403372
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)NCc1ccc(cc1)C)c1cc(ccc1)C
InChI:   InChI=1/C23H29N3O2/c1-17-6-8-19(9-7-17)15-24-22(27)16-26-12-10-21(11-13-26)25-23(28)20-5-3-4-18(2)14-20/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.86959  SlogP: 3.08044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027141  Sterimol/B1: 3.49258  Sterimol/B2: 3.91885  Sterimol/B3: 3.93593
  Sterimol/B4: 4.9545  Sterimol/L: 23.8912 
 
 Surface and Volume Properties
  Accessible surface: 728.763  Positive charged surface: 488.152  Negative charged surface: 240.611  Volume: 390.875
  Hydrophobic surface: 643.017  Hydrophilic surface: 85.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00403373
ASINEX-ZINC04910165