MMsINC Database Search


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MMsINC code: MMs03852806

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2055 kcal/mol

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

Topological Properties
Globularity: 0.157451	Sterimol/B1: 2.36785	Sterimol/B2: 3.81913	Sterimol/B3: 4.32281
Sterimol/B4: 7.57167	Sterimol/L: 14.8074

Surface and Volume Properties
Accessible surface: 526.731	Positive charged surface: 368.765	Negative charged surface: 157.967	Volume: 269.875
Hydrophobic surface: 392.208	Hydrophilic surface: 134.523

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.