MMsINC Database Search


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MMsINC code: MMs01745411

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC1=Nc2c(cccc2)C(=O)N1NC(=O)C)c1ccccc1C

InChI:

InChI=1/C18H17N3O3/c1-12-7-3-6-10-16(12)24-11-17-19-15-9-5-4-8-14(15)18(23)21(17)20-13(2)22/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2468 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.3825	SlogP: 2.61092	Reactive groups: 0

Topological Properties
Globularity: 0.023964	Sterimol/B1: 2.86803	Sterimol/B2: 2.87112	Sterimol/B3: 3.13428
Sterimol/B4: 9.82791	Sterimol/L: 15.6731

Surface and Volume Properties
Accessible surface: 576.236	Positive charged surface: 327.487	Negative charged surface: 248.749	Volume: 304.25
Hydrophobic surface: 486.397	Hydrophilic surface: 89.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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.