MMsINC Database Search


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MMsINC code: MMs03276166

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C20H20N2O3/c1-2-25-20(24)18(22-19(23)14-8-4-3-5-9-14)12-15-13-21-17-11-7-6-10-16(15)17/h3-11,13,18,21H,2,12H2,1H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4633 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.38566	SlogP: 3.07207	Reactive groups: 0

Topological Properties
Globularity: 0.151986	Sterimol/B1: 2.55376	Sterimol/B2: 3.98918	Sterimol/B3: 4.06114
Sterimol/B4: 11.4842	Sterimol/L: 14.4857

Surface and Volume Properties
Accessible surface: 623.446	Positive charged surface: 363.997	Negative charged surface: 254.909	Volume: 332.875
Hydrophobic surface: 502.17	Hydrophilic surface: 121.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.