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ASINEX-ZINC01909572

 MMsINC code: MMs00259886
Type: Ionized
Formula: C21H27N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C1CCCCC1
InChI:   InChI=1/C21H26N2O/c24-17(14-22-16-8-2-1-3-9-16)15-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-7,10-13,16-17,22,24H,1-3,8-9,14-15H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.46 g/mol  logS: -4.42662  SlogP: 3.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475139  Sterimol/B1: 2.78325  Sterimol/B2: 3.0564  Sterimol/B3: 4.09451
  Sterimol/B4: 8.87337  Sterimol/L: 16.9268 
 
 Surface and Volume Properties
  Accessible surface: 609.422  Positive charged surface: 415.899  Negative charged surface: 182.522  Volume: 342.875
  Hydrophobic surface: 568.046  Hydrophilic surface: 41.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00259885
ASINEX-ZINC01909572