MMsINC Database Search


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MMsINC code: MMs03440393

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ccc(cc1)C(OC)=O)CC

InChI:

InChI=1/C20H18N2O5/c1-3-22-15-7-5-4-6-14(15)17(23)16(19(22)25)18(24)21-13-10-8-12(9-11-13)20(26)27-2/h4-11,25H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6344 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.71686	SlogP: 2.9041	Reactive groups: 1

Topological Properties
Globularity: 0.0244098	Sterimol/B1: 2.43736	Sterimol/B2: 2.71723	Sterimol/B3: 3.472
Sterimol/B4: 7.9483	Sterimol/L: 19.4376

Surface and Volume Properties
Accessible surface: 617.858	Positive charged surface: 385.355	Negative charged surface: 232.503	Volume: 335.5
Hydrophobic surface: 449.62	Hydrophilic surface: 168.238

Pharmacophoric Properties
Hydrogen bond donors: 3	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.