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PUBCHEM-ZINC02584239

 MMsINC code: MMs02904559
Type: Ionized
Formula: C16H22N3O+
SMILES:   O(C)c1ccc(cc1)CN(CC[NH2+]C)c1ncccc1
InChI:   InChI=1/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -1.92624  SlogP: 1.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852484  Sterimol/B1: 2.39932  Sterimol/B2: 3.48145  Sterimol/B3: 3.76361
  Sterimol/B4: 9.76648  Sterimol/L: 15.3965 
 
 Surface and Volume Properties
  Accessible surface: 557.777  Positive charged surface: 436.914  Negative charged surface: 120.863  Volume: 291
  Hydrophobic surface: 468.679  Hydrophilic surface: 89.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02904558
PUBCHEM-ZINC02584239