MMsINC Database Search


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MMsINC code: MMs00139993

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)C1CCCCC1)/CC

InChI:

InChI=1/C16H22N2O2/c1-2-15(12-8-10-14(19)11-9-12)17-18-16(20)13-6-4-3-5-7-13/h8-11,13,19H,2-7H2,1H3,(H,18,20)/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1248 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.77075	SlogP: 3.2028	Reactive groups: 0

Topological Properties
Globularity: 0.08008	Sterimol/B1: 2.11801	Sterimol/B2: 2.97586	Sterimol/B3: 3.81239
Sterimol/B4: 8.81876	Sterimol/L: 13.8106

Surface and Volume Properties
Accessible surface: 537.411	Positive charged surface: 366.518	Negative charged surface: 170.892	Volume: 281.5
Hydrophobic surface: 419.62	Hydrophilic surface: 117.791

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.