MMsINC Database Search


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MMsINC code: MMs00136837

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2C)cc1

InChI:

InChI=1/C18H19N3O3/c1-12-4-3-9-19-17(12)20-18(23)13-10-16(22)21(11-13)14-5-7-15(24-2)8-6-14/h3-9,13H,10-11H2,1-2H3,(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)=75.3208 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.52862	SlogP: 2.39022	Reactive groups: 0

Topological Properties
Globularity: 0.0774663	Sterimol/B1: 2.91408	Sterimol/B2: 4.0991	Sterimol/B3: 4.80347
Sterimol/B4: 6.0415	Sterimol/L: 17.6033

Surface and Volume Properties
Accessible surface: 585.562	Positive charged surface: 396.186	Negative charged surface: 189.375	Volume: 309.375
Hydrophobic surface: 498.651	Hydrophilic surface: 86.911

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.