MMsINC Database Search


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MMsINC code: MMs00151492

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

O(C(=O)c1nc[nH]c1C(=O)Nc1ccc(cc1C(=O)c1ccccc1)C)C

InChI:

InChI=1/C20H17N3O4/c1-12-8-9-15(14(10-12)18(24)13-6-4-3-5-7-13)23-19(25)16-17(20(26)27-2)22-11-21-16/h3-11H,1-2H3,(H,21,22)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.658 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -5.19339	SlogP: 2.98802	Reactive groups: 0

Topological Properties
Globularity: 0.147586	Sterimol/B1: 2.46501	Sterimol/B2: 4.02407	Sterimol/B3: 4.6164
Sterimol/B4: 10.5648	Sterimol/L: 15.1513

Surface and Volume Properties
Accessible surface: 623.443	Positive charged surface: 399.675	Negative charged surface: 223.768	Volume: 336.625
Hydrophobic surface: 499.38	Hydrophilic surface: 124.063

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.