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ASINEX-ZINC02080171

 MMsINC code: MMs00263503
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c28-24(20-29-23-14-8-3-9-15-23)26-16-18-27(19-17-26)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,25H,16-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.08437  SlogP: 4.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576924  Sterimol/B1: 2.49863  Sterimol/B2: 3.47274  Sterimol/B3: 4.31846
  Sterimol/B4: 8.79586  Sterimol/L: 18.9342 
 
 Surface and Volume Properties
  Accessible surface: 682.765  Positive charged surface: 423.009  Negative charged surface: 259.756  Volume: 394.875
  Hydrophobic surface: 639.838  Hydrophilic surface: 42.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00263504
ASINEX-ZINC02080171