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ASINEX-ZINC03623177

 MMsINC code: MMs00289181
Type: Neutral
Formula: C14H20N3+
SMILES:   [NH+]1(CC(CCC1)C)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C14H19N3/c1-12-5-4-8-16(9-12)11-17-10-15-13-6-2-3-7-14(13)17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -2.23351  SlogP: 1.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139546  Sterimol/B1: 3.18042  Sterimol/B2: 3.26004  Sterimol/B3: 4.26772
  Sterimol/B4: 5.91134  Sterimol/L: 13.3408 
 
 Surface and Volume Properties
  Accessible surface: 465.435  Positive charged surface: 340.836  Negative charged surface: 124.599  Volume: 248.625
  Hydrophobic surface: 403.362  Hydrophilic surface: 62.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00289182
ASINEX-ZINC03623177