MMsINC Database Search


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MMsINC code: MMs00358247

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

O(CC)c1ccc(N2C(=O)\C(=C\c3c4c([nH]c3)cccc4)\C(=O)NC2=O)cc1

InChI:

InChI=1/C21H17N3O4/c1-2-28-15-9-7-14(8-10-15)24-20(26)17(19(25)23-21(24)27)11-13-12-22-18-6-4-3-5-16(13)18/h3-12,22H,2H2,1H3,(H,23,25,27)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3621 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -5.19646	SlogP: 3.233	Reactive groups: 0

Topological Properties
Globularity: 0.0711244	Sterimol/B1: 3.10506	Sterimol/B2: 3.27601	Sterimol/B3: 4.05989
Sterimol/B4: 8.85801	Sterimol/L: 16.9733

Surface and Volume Properties
Accessible surface: 626.221	Positive charged surface: 363.896	Negative charged surface: 257.314	Volume: 341.125
Hydrophobic surface: 433.618	Hydrophilic surface: 192.603

Pharmacophoric Properties
Hydrogen bond donors: 2	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.