MMsINC Database Search


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MMsINC code: MMs00588984

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)N1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C18H19N3O3/c1-24-16-7-3-2-6-15(16)18(23)21-11-9-20(10-12-21)17(22)14-5-4-8-19-13-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.127 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.20058	SlogP: 1.6884	Reactive groups: 0

Topological Properties
Globularity: 0.126551	Sterimol/B1: 2.15553	Sterimol/B2: 4.261	Sterimol/B3: 5.53063
Sterimol/B4: 5.79175	Sterimol/L: 14.9924

Surface and Volume Properties
Accessible surface: 564.881	Positive charged surface: 411.037	Negative charged surface: 153.844	Volume: 309.25
Hydrophobic surface: 483.144	Hydrophilic surface: 81.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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.