MMsINC Database Search


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MMsINC code: MMs00968702

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC(=O)Nc1nc(ccc1)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0348 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.55855	SlogP: 2.36262	Reactive groups: 0

Topological Properties
Globularity: 0.00569135	Sterimol/B1: 2.44988	Sterimol/B2: 2.51462	Sterimol/B3: 3.12339
Sterimol/B4: 7.30621	Sterimol/L: 17.1151

Surface and Volume Properties
Accessible surface: 583.183	Positive charged surface: 375.146	Negative charged surface: 208.037	Volume: 306
Hydrophobic surface: 477.309	Hydrophilic surface: 105.874

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.