MMsINC Database Search


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MMsINC code: MMs03230003

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)C1C2CCCCC12C

InChI:

InChI=1/C16H20N2O2/c1-16-9-3-2-4-13(16)14(16)15(20)18-17-10-11-5-7-12(19)8-6-11/h5-8,10,13-14,19H,2-4,9H2,1H3,(H,18,20)/b17-10+/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3362 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.19122	SlogP: 2.6686	Reactive groups: 0

Topological Properties
Globularity: 0.077454	Sterimol/B1: 2.36271	Sterimol/B2: 3.59277	Sterimol/B3: 4.0146
Sterimol/B4: 6.06817	Sterimol/L: 15.8462

Surface and Volume Properties
Accessible surface: 522.47	Positive charged surface: 350.73	Negative charged surface: 171.74	Volume: 274.5
Hydrophobic surface: 414.1	Hydrophilic surface: 108.37

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

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.