MMsINC Database Search


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MMsINC code: MMs01481953

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C20H18N2O3/c1-14-12-17(15(2)22(14)16-8-4-3-5-9-16)19(23)13-25-20(24)18-10-6-7-11-21-18/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.883 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.54851	SlogP: 3.52884	Reactive groups: 0

Topological Properties
Globularity: 0.022421	Sterimol/B1: 2.26031	Sterimol/B2: 3.04874	Sterimol/B3: 3.66195
Sterimol/B4: 7.09396	Sterimol/L: 19.7938

Surface and Volume Properties
Accessible surface: 612.338	Positive charged surface: 362.214	Negative charged surface: 250.123	Volume: 327.25
Hydrophobic surface: 515.557	Hydrophilic surface: 96.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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.