MMsINC Database Search


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MMsINC code: MMs02968740

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-6-5-9-14(10-12)19-17(22)16(21)18-11-15(20)13-7-3-2-4-8-13/h2-10,15,20H,11H2,1H3,(H,18,21)(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9431 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.79882	SlogP: 1.87882	Reactive groups: 0

Topological Properties
Globularity: 0.0277493	Sterimol/B1: 2.48043	Sterimol/B2: 3.06378	Sterimol/B3: 3.96479
Sterimol/B4: 5.68679	Sterimol/L: 19.3739

Surface and Volume Properties
Accessible surface: 566.851	Positive charged surface: 332.291	Negative charged surface: 234.561	Volume: 292.25
Hydrophobic surface: 431.766	Hydrophilic surface: 135.085

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.