MMsINC Database Search


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MMsINC code: MMs00125121

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C18H19N3O3/c22-17(21-10-12-24-13-11-21)14-6-8-16(9-7-14)20-18(23)19-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.759 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.58367	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.0650914	Sterimol/B1: 3.07096	Sterimol/B2: 3.29235	Sterimol/B3: 4.72602
Sterimol/B4: 5.58313	Sterimol/L: 18.0643

Surface and Volume Properties
Accessible surface: 571.556	Positive charged surface: 384.314	Negative charged surface: 187.243	Volume: 306.25
Hydrophobic surface: 464.24	Hydrophilic surface: 107.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.