MMsINC Database Search


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MMsINC code: MMs00084785

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)CCc1ccccc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3282 kcal/mol

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

Topological Properties
Globularity: 0.0343983	Sterimol/B1: 1.969	Sterimol/B2: 3.56001	Sterimol/B3: 3.71945
Sterimol/B4: 6.43076	Sterimol/L: 18.705

Surface and Volume Properties
Accessible surface: 554.169	Positive charged surface: 330.973	Negative charged surface: 223.196	Volume: 283.625
Hydrophobic surface: 466.477	Hydrophilic surface: 87.692

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.