MMsINC Database Search


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MMsINC code: MMs02768656

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

Oc1ccc(N(CC)CC)cc1\C=N\c1ccc(O)cc1

InChI:

InChI=1/C17H20N2O2/c1-3-19(4-2)15-7-10-17(21)13(11-15)12-18-14-5-8-16(20)9-6-14/h5-12,20-21H,3-4H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7542 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.16755	SlogP: 3.6946	Reactive groups: 0

Topological Properties
Globularity: 0.0523799	Sterimol/B1: 2.08911	Sterimol/B2: 4.60651	Sterimol/B3: 4.64679
Sterimol/B4: 5.58685	Sterimol/L: 17.1805

Surface and Volume Properties
Accessible surface: 552.446	Positive charged surface: 373.584	Negative charged surface: 178.862	Volume: 291.625
Hydrophobic surface: 392.703	Hydrophilic surface: 159.743

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: no related molecules available.