MMsINC Database Search


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MMsINC code: MMs03097260

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)C1CC1c1ccccc1

InChI:

InChI=1/C17H16N2O2/c20-14-8-6-12(7-9-14)11-18-19-17(21)16-10-15(16)13-4-2-1-3-5-13/h1-9,11,15-16,20H,10H2,(H,19,21)/b18-11+/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.288 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.21932	SlogP: 2.646	Reactive groups: 0

Topological Properties
Globularity: 0.0443274	Sterimol/B1: 2.56039	Sterimol/B2: 3.32742	Sterimol/B3: 3.56782
Sterimol/B4: 7.50916	Sterimol/L: 15.1964

Surface and Volume Properties
Accessible surface: 546.31	Positive charged surface: 332.495	Negative charged surface: 213.816	Volume: 277.625
Hydrophobic surface: 416.187	Hydrophilic surface: 130.123

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

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.