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PUBCHEM-ZINC05649751

 MMsINC code: MMs03335827
Type: Neutral
Formula: C15H25N3O
SMILES:   O(CC)c1ccc(cc1)/C(=N/CCN(CC)CC)/N
InChI:   InChI=1/C15H25N3O/c1-4-18(5-2)12-11-17-15(16)13-7-9-14(10-8-13)19-6-3/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -2.66167  SlogP: 2.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671594  Sterimol/B1: 2.4023  Sterimol/B2: 3.70737  Sterimol/B3: 4.2919
  Sterimol/B4: 6.06498  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 571.268  Positive charged surface: 416.75  Negative charged surface: 154.518  Volume: 290.5
  Hydrophobic surface: 439.821  Hydrophilic surface: 131.447
 
 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


MMs03335828
PUBCHEM-ZINC05649751