MMsINC Database Search


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MMsINC code: MMs00075862

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.648 kcal/mol

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

Topological Properties
Globularity: 0.0408495	Sterimol/B1: 2.52389	Sterimol/B2: 2.9747	Sterimol/B3: 3.79898
Sterimol/B4: 6.70524	Sterimol/L: 17.3975

Surface and Volume Properties
Accessible surface: 570.108	Positive charged surface: 409.634	Negative charged surface: 160.474	Volume: 307.875
Hydrophobic surface: 475.249	Hydrophilic surface: 94.859

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.