MMsINC Database Search


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MMsINC code: MMs00136827

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C18H19N3O3/c1-2-24-15-8-6-14(7-9-15)21-12-13(11-17(21)22)18(23)20-16-5-3-4-10-19-16/h3-10,13H,2,11-12H2,1H3,(H,19,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3108 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.69536	SlogP: 2.4719	Reactive groups: 0

Topological Properties
Globularity: 0.0646427	Sterimol/B1: 3.5202	Sterimol/B2: 3.55946	Sterimol/B3: 4.36972
Sterimol/B4: 6.75738	Sterimol/L: 18.624

Surface and Volume Properties
Accessible surface: 597.019	Positive charged surface: 394.536	Negative charged surface: 202.484	Volume: 310.625
Hydrophobic surface: 481.818	Hydrophilic surface: 115.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.