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NIH-ZINC05358239

 MMsINC code: MMs02536773
Type: Ionized
Formula: C17H23N4O2+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H22N4O2/c1-22-15-5-4-14(16(12-15)23-2)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -2.70789  SlogP: 0.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743685  Sterimol/B1: 2.31288  Sterimol/B2: 3.41066  Sterimol/B3: 5.03039
  Sterimol/B4: 5.95996  Sterimol/L: 18.5559 
 
 Surface and Volume Properties
  Accessible surface: 588.791  Positive charged surface: 506.409  Negative charged surface: 82.3814  Volume: 320.375
  Hydrophobic surface: 523.484  Hydrophilic surface: 65.307
 
 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:


MMs02536772
NIH-ZINC05358239