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PUBCHEM-ZINC01844745

 MMsINC code: MMs02823340
Type: Neutral
Formula: C14H23N3O
SMILES:   O(C(C)C)c1ccc(cc1)/C(=N\CCN(C)C)/N
InChI:   InChI=1/C14H23N3O/c1-11(2)18-13-7-5-12(6-8-13)14(15)16-9-10-17(3)4/h5-8,11H,9-10H2,1-4H3,(H2,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.358 g/mol  logS: -2.33446  SlogP: 1.7407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427921  Sterimol/B1: 2.39993  Sterimol/B2: 3.25495  Sterimol/B3: 4.7077
  Sterimol/B4: 4.72742  Sterimol/L: 17.7429 
 
 Surface and Volume Properties
  Accessible surface: 536.042  Positive charged surface: 415.789  Negative charged surface: 120.253  Volume: 271.25
  Hydrophobic surface: 431.349  Hydrophilic surface: 104.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02823341
PUBCHEM-ZINC01844745