MMsINC Database Search


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MMsINC code: MMs03347256

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)CCc1ccccc1)/C

InChI:

InChI=1/C17H18N2O2/c1-13(15-8-10-16(20)11-9-15)18-19-17(21)12-7-14-5-3-2-4-6-14/h2-6,8-11,20H,7,12H2,1H3,(H,19,21)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4371 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.42575	SlogP: 2.86517	Reactive groups: 0

Topological Properties
Globularity: 0.060742	Sterimol/B1: 2.36474	Sterimol/B2: 3.40496	Sterimol/B3: 4.00785
Sterimol/B4: 8.25185	Sterimol/L: 15.4199

Surface and Volume Properties
Accessible surface: 556.284	Positive charged surface: 329.019	Negative charged surface: 227.265	Volume: 284.5
Hydrophobic surface: 447.649	Hydrophilic surface: 108.635

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.