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ASINEX-ZINC00239177

 MMsINC code: MMs00096668
Type: Ionized
Formula: C19H24N3O2+
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccncc1
InChI:   InChI=1/C19H23N3O2/c1-2-24-18-5-3-16(4-6-18)15-21-11-13-22(14-12-21)19(23)17-7-9-20-10-8-17/h3-10H,2,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -2.33471  SlogP: 1.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666984  Sterimol/B1: 3.20616  Sterimol/B2: 3.3499  Sterimol/B3: 4.2107
  Sterimol/B4: 6.99308  Sterimol/L: 17.7661 
 
 Surface and Volume Properties
  Accessible surface: 620.141  Positive charged surface: 466.812  Negative charged surface: 153.329  Volume: 336.625
  Hydrophobic surface: 521.584  Hydrophilic surface: 98.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00096667
ASINEX-ZINC00239177