MMsINC Database Search


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MMsINC code: MMs01658469

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C20H18N2O4/c1-12(23)14-7-9-15(10-8-14)22-19(24)13(2)26-20(25)17-11-21-18-6-4-3-5-16(17)18/h3-11,13,21H,1-2H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5212 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.69242	SlogP: 3.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0335347	Sterimol/B1: 2.23171	Sterimol/B2: 2.27628	Sterimol/B3: 5.13735
Sterimol/B4: 6.56482	Sterimol/L: 20.4314

Surface and Volume Properties
Accessible surface: 626.826	Positive charged surface: 343.029	Negative charged surface: 277.786	Volume: 331.25
Hydrophobic surface: 450.043	Hydrophilic surface: 176.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.