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ASINEX-ZINC00285010

 MMsINC code: MMs00108486
Type: Ionized
Formula: C19H27N3O3+2
SMILES:   O(C)c1cc(cc(OC)c1O)C[NH+]1CC[NH+](CC1)Cc1ccncc1
InChI:   InChI=1/C19H25N3O3/c1-24-17-11-16(12-18(25-2)19(17)23)14-22-9-7-21(8-10-22)13-15-3-5-20-6-4-15/h3-6,11-12,23H,7-10,13-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -1.50285  SlogP: -0.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170806  Sterimol/B1: 2.37431  Sterimol/B2: 3.34154  Sterimol/B3: 6.09823
  Sterimol/B4: 7.76857  Sterimol/L: 16.0882 
 
 Surface and Volume Properties
  Accessible surface: 635.533  Positive charged surface: 549.733  Negative charged surface: 85.7998  Volume: 355
  Hydrophobic surface: 534.031  Hydrophilic surface: 101.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00108485
ASINEX-ZINC00285010