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ASINEX-ZINC00134439

 MMsINC code: MMs00080845
Type: Neutral
Formula: C21H28N2O
SMILES:   OC(CN(CCC)CCC)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H28N2O/c1-3-13-22(14-4-2)15-17(24)16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,24H,3-4,13-16H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.16878  SlogP: 4.5438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527529  Sterimol/B1: 2.80429  Sterimol/B2: 3.76785  Sterimol/B3: 4.24385
  Sterimol/B4: 7.59411  Sterimol/L: 16.0177 
 
 Surface and Volume Properties
  Accessible surface: 610.293  Positive charged surface: 390.992  Negative charged surface: 208.773  Volume: 347.75
  Hydrophobic surface: 535.808  Hydrophilic surface: 74.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00080846
ASINEX-ZINC00134439