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ASINEX-ZINC00272877

 MMsINC code: MMs00105014
Type: Ionized
Formula: C19H24N3O3+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCN(CC1)C(=O)c1ccncc1
InChI:   InChI=1/C19H23N3O3/c1-24-17-3-4-18(25-2)16(13-17)14-21-9-11-22(12-10-21)19(23)15-5-7-20-8-6-15/h3-8,13H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -2.05788  SlogP: 0.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645352  Sterimol/B1: 2.56626  Sterimol/B2: 3.43133  Sterimol/B3: 4.3721
  Sterimol/B4: 8.92723  Sterimol/L: 17.5197 
 
 Surface and Volume Properties
  Accessible surface: 615.283  Positive charged surface: 496.515  Negative charged surface: 118.768  Volume: 341.875
  Hydrophobic surface: 537.187  Hydrophilic surface: 78.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00105013
ASINEX-ZINC00272877