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IBS-ZINC01886979

 MMsINC code: MMs01779824
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCCCN(C)C)c1c2[nH]ccc2ccc1
InChI:   InChI=1/C14H19N3O/c1-17(2)10-4-8-16-14(18)12-6-3-5-11-7-9-15-13(11)12/h3,5-7,9,15H,4,8,10H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -1.92057  SlogP: 1.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207963  Sterimol/B1: 2.38208  Sterimol/B2: 3.74499  Sterimol/B3: 3.7702
  Sterimol/B4: 5.3461  Sterimol/L: 16.9582 
 
 Surface and Volume Properties
  Accessible surface: 504.953  Positive charged surface: 365.995  Negative charged surface: 133.267  Volume: 255.75
  Hydrophobic surface: 420.765  Hydrophilic surface: 84.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01779825
IBS-ZINC01886979