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CHEMBLOCK-ZINC04776620

 MMsINC code: MMs00579158
Type: Ionized
Formula: C17H24N3O2+
SMILES:   o1nc(cc1CN1CC[NH+](CC1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O2/c1-3-19-8-10-20(11-9-19)13-16-12-17(18-22-16)14-4-6-15(21-2)7-5-14/h4-7,12H,3,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -2.85071  SlogP: 1.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683218  Sterimol/B1: 2.14144  Sterimol/B2: 3.86288  Sterimol/B3: 3.89757
  Sterimol/B4: 6.57822  Sterimol/L: 19.0823 
 
 Surface and Volume Properties
  Accessible surface: 589.356  Positive charged surface: 444.796  Negative charged surface: 144.56  Volume: 312
  Hydrophobic surface: 497.865  Hydrophilic surface: 91.491
 
 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:


MMs00579157
CHEMBLOCK-ZINC04776620