MMsINC Database Search


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MMsINC code: MMs03264030

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

Oc1ccc(cc1/C(=N\O)/C(CCCC)CC)C

InChI:

InChI=1/C15H23NO2/c1-4-6-7-12(5-2)15(16-18)13-10-11(3)8-9-14(13)17/h8-10,12,17-18H,4-7H2,1-3H3/b16-15+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7212 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -4.08876	SlogP: 4.09532	Reactive groups: 0

Topological Properties
Globularity: 0.202923	Sterimol/B1: 3.04422	Sterimol/B2: 4.25746	Sterimol/B3: 5.27802
Sterimol/B4: 6.88602	Sterimol/L: 13.3626

Surface and Volume Properties
Accessible surface: 511.308	Positive charged surface: 352.065	Negative charged surface: 159.243	Volume: 267.25
Hydrophobic surface: 370.567	Hydrophilic surface: 140.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.