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ASINEX-ZINC06139972

 MMsINC code: MMs00441648
Type: Tautomer
Formula: C21H25NO2
SMILES:   OC=1CCCC(=O)C=1C1=NC2(CCCCCC2)Cc2c1cccc2
InChI:   InChI=1/C21H25NO2/c23-17-10-7-11-18(24)19(17)20-16-9-4-3-8-15(16)14-21(22-20)12-5-1-2-6-13-21/h3-4,8-9,23H,1-2,5-7,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.59008  SlogP: 4.68987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253918  Sterimol/B1: 2.5539  Sterimol/B2: 4.0561  Sterimol/B3: 4.54209
  Sterimol/B4: 9.67215  Sterimol/L: 12.3464 
 
 Surface and Volume Properties
  Accessible surface: 536.941  Positive charged surface: 379.445  Negative charged surface: 157.496  Volume: 324.375
  Hydrophobic surface: 475.51  Hydrophilic surface: 61.431
 
 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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Parent related molecule:


MMs00441647
ASINEX-ZINC06139972