MMsINC Database Search


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MMsINC code: MMs00564107

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1c2c(C=C(C(=O)NC(C)c3ccc(-n4ccnc4)cc3)C1=O)cccc2

InChI:

InChI=1/C21H17N3O3/c1-14(15-6-8-17(9-7-15)24-11-10-22-13-24)23-20(25)18-12-16-4-2-3-5-19(16)27-21(18)26/h2-14H,1H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2306 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.37036	SlogP: 3.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0350737	Sterimol/B1: 2.17735	Sterimol/B2: 2.34938	Sterimol/B3: 4.68729
Sterimol/B4: 7.69178	Sterimol/L: 19.2742

Surface and Volume Properties
Accessible surface: 618.976	Positive charged surface: 349.963	Negative charged surface: 269.013	Volume: 337.375
Hydrophobic surface: 474.389	Hydrophilic surface: 144.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.