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ASINEX-ZINC04245023

 MMsINC code: MMs00321473
Type: Ionized
Formula: C10H17N2O+
SMILES:   OCCC[NH2+]C(C)c1ccncc1
InChI:   InChI=1/C10H16N2O/c1-9(12-5-2-8-13)10-3-6-11-7-4-10/h3-4,6-7,9,12-13H,2,5,8H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -0.16929  SlogP: 0.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131062  Sterimol/B1: 1.969  Sterimol/B2: 3.09068  Sterimol/B3: 4.20191
  Sterimol/B4: 5.85721  Sterimol/L: 13.1611 
 
 Surface and Volume Properties
  Accessible surface: 417.87  Positive charged surface: 329.439  Negative charged surface: 88.431  Volume: 197.75
  Hydrophobic surface: 309.13  Hydrophilic surface: 108.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00321472
ASINEX-ZINC04245023