MMsINC Database Search


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MMsINC code: MMs02749817

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(=C1C(=O)C)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-11(21)15-16(12-6-3-2-4-7-12)19-18(23)20-17(15)13-8-5-9-14(22)10-13/h2-10,17,22H,1H3,(H2,19,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7297 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.84669	SlogP: 2.8419	Reactive groups: 1

Topological Properties
Globularity: 0.182806	Sterimol/B1: 2.24648	Sterimol/B2: 3.32248	Sterimol/B3: 4.76529
Sterimol/B4: 7.87132	Sterimol/L: 14.5437

Surface and Volume Properties
Accessible surface: 525.061	Positive charged surface: 295.188	Negative charged surface: 229.873	Volume: 286.125
Hydrophobic surface: 360.956	Hydrophilic surface: 164.105

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.