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IBS-ZINC04042665

 MMsINC code: MMs01877167
Type: Neutral
Formula: C14H19N3O2
SMILES:   O(C(=O)c1cc(n(CCc2nc[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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.64434  SlogP: 2.51381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363558  Sterimol/B1: 2.62586  Sterimol/B2: 3.33784  Sterimol/B3: 4.46198
  Sterimol/B4: 4.75483  Sterimol/L: 17.3721 
 
 Surface and Volume Properties
  Accessible surface: 532.249  Positive charged surface: 382.325  Negative charged surface: 149.924  Volume: 265.5
  Hydrophobic surface: 401.287  Hydrophilic surface: 130.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01877168
IBS-ZINC04042665