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IBS-ZINC04042665

 MMsINC code: MMs01877168
Type: Ionized
Formula: C14H20N3O2+
SMILES:   O(C(=O)c1cc(n(CCc2[nH+]c[nH]c2)c1C)C)CC
InChI:   InChI=1/C14H19N3O2/c1-4-19-14(18)13-7-10(2)17(11(13)3)6-5-12-8-15-9-16-12/h7-9H,4-6H2,1-3H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -1.61995  SlogP: 1.93291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027171  Sterimol/B1: 2.48135  Sterimol/B2: 3.30846  Sterimol/B3: 4.54414
  Sterimol/B4: 4.82203  Sterimol/L: 17.3271 
 
 Surface and Volume Properties
  Accessible surface: 537.014  Positive charged surface: 417.73  Negative charged surface: 119.284  Volume: 268
  Hydrophobic surface: 361.058  Hydrophilic surface: 175.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01877167
IBS-ZINC04042665