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ASINEX-ZINC00239832

 MMsINC code: MMs00096914
Type: Ionized
Formula: C14H22N3O+
SMILES:   O=C(N1CC[NH+](CC1)C(CC)C)c1ccncc1
InChI:   InChI=1/C14H21N3O/c1-3-12(2)16-8-10-17(11-9-16)14(18)13-4-6-15-7-5-13/h4-7,12H,3,8-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -1.04541  SlogP: 0.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119286  Sterimol/B1: 2.09959  Sterimol/B2: 3.18763  Sterimol/B3: 4.68646
  Sterimol/B4: 5.66175  Sterimol/L: 14.3672 
 
 Surface and Volume Properties
  Accessible surface: 492.849  Positive charged surface: 383.021  Negative charged surface: 109.828  Volume: 263.25
  Hydrophobic surface: 394.936  Hydrophilic surface: 97.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00096913
ASINEX-ZINC00239832