MMsINC Database Search


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MMsINC code: MMs00353989

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)=83.7102 kcal/mol

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

Topological Properties
Globularity: 0.0319687	Sterimol/B1: 1.9728	Sterimol/B2: 3.63555	Sterimol/B3: 3.64398
Sterimol/B4: 6.41014	Sterimol/L: 19.27

Surface and Volume Properties
Accessible surface: 563.889	Positive charged surface: 330.64	Negative charged surface: 233.249	Volume: 283.375
Hydrophobic surface: 453.655	Hydrophilic surface: 110.234

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.