MMsINC Database Search


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MMsINC code: MMs01621982

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1N(CC=C)C(=O)c2c1cc(cc2)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H18N2O3/c1-4-9-22-19(24)16-8-6-14(11-17(16)20(22)25)18(23)21-15-7-5-12(2)13(3)10-15/h4-8,10-11H,1,9H2,2-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0286 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.34879	SlogP: 3.33774	Reactive groups: 0

Topological Properties
Globularity: 0.0220879	Sterimol/B1: 3.01412	Sterimol/B2: 3.34248	Sterimol/B3: 4.17537
Sterimol/B4: 4.37192	Sterimol/L: 19.7237

Surface and Volume Properties
Accessible surface: 603.629	Positive charged surface: 338.742	Negative charged surface: 264.887	Volume: 322.625
Hydrophobic surface: 434.42	Hydrophilic surface: 169.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.