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CHEMBRIDGE-ZINC04980875

 MMsINC code: MMs00818198
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(N)C1CCN(CC1)C\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H25N3O/c1-19(2)16-7-5-14(6-8-16)4-3-11-20-12-9-15(10-13-20)17(18)21/h3-8,15H,9-13H2,1-2H3,(H2,18,21)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.27698  SlogP: 1.9631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370068  Sterimol/B1: 2.97544  Sterimol/B2: 4.15192  Sterimol/B3: 4.34419
  Sterimol/B4: 4.42448  Sterimol/L: 17.6743 
 
 Surface and Volume Properties
  Accessible surface: 575.668  Positive charged surface: 438.93  Negative charged surface: 136.739  Volume: 304
  Hydrophobic surface: 459.745  Hydrophilic surface: 115.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00818199
CHEMBRIDGE-ZINC04980875