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PUBCHEM-ZINC05479055

 MMsINC code: MMs03280990
Type: Neutral
Formula: C14H19N3O
SMILES:   Oc1c2cc(N(C)C)ccc2nc(C)c1CNC
InChI:   InChI=1/C14H19N3O/c1-9-12(8-15-2)14(18)11-7-10(17(3)4)5-6-13(11)16-9/h5-7,15H,8H2,1-4H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -1.59277  SlogP: 2.30062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308454  Sterimol/B1: 2.46797  Sterimol/B2: 2.50619  Sterimol/B3: 3.3033
  Sterimol/B4: 6.3065  Sterimol/L: 14.8012 
 
 Surface and Volume Properties
  Accessible surface: 489.822  Positive charged surface: 389.098  Negative charged surface: 95.4136  Volume: 253.25
  Hydrophobic surface: 414.149  Hydrophilic surface: 75.673
 
 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


MMs03280991
PUBCHEM-ZINC05479055