MMsINC Database Search


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MMsINC code: MMs00795285

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4944 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.53039	SlogP: 3.5879	Reactive groups: 0

Topological Properties
Globularity: 0.0190608	Sterimol/B1: 2.44953	Sterimol/B2: 3.63524	Sterimol/B3: 3.93292
Sterimol/B4: 5.36901	Sterimol/L: 19.597

Surface and Volume Properties
Accessible surface: 613.328	Positive charged surface: 343.586	Negative charged surface: 269.742	Volume: 323.625
Hydrophobic surface: 436.095	Hydrophilic surface: 177.233

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.