MMsINC Database Search


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MMsINC code: MMs01252007

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3/c1-24-18-11-10-15(12-19(18)25-2)20(23)22-21-13-16-8-5-7-14-6-3-4-9-17(14)16/h3-13H,1-2H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.264 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.51679	SlogP: 3.6209	Reactive groups: 0

Topological Properties
Globularity: 0.00380886	Sterimol/B1: 2.39258	Sterimol/B2: 2.62045	Sterimol/B3: 2.91957
Sterimol/B4: 7.46886	Sterimol/L: 18.3912

Surface and Volume Properties
Accessible surface: 615.25	Positive charged surface: 399.568	Negative charged surface: 203.496	Volume: 323.125
Hydrophobic surface: 530.519	Hydrophilic surface: 84.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.