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ASINEX-ZINC04189340

 MMsINC code: MMs00316543
Type: Ionized
Formula: C20H25N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C1CCCC1
InChI:   InChI=1/C20H24N2O/c23-16(13-21-15-7-1-2-8-15)14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,15-16,21,23H,1-2,7-8,13-14H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -3.9114  SlogP: 2.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536469  Sterimol/B1: 2.7422  Sterimol/B2: 3.07141  Sterimol/B3: 3.82042
  Sterimol/B4: 9.15837  Sterimol/L: 15.923 
 
 Surface and Volume Properties
  Accessible surface: 583.51  Positive charged surface: 395.051  Negative charged surface: 178.868  Volume: 328.75
  Hydrophobic surface: 540.739  Hydrophilic surface: 42.771
 
 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:


MMs00316542
ASINEX-ZINC04189340