MMsINC Database Search


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MMsINC code: MMs01025282

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NC(C)C)C(=O)C1c1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-12(2)20-15(22)11-21-17-14(9-6-10-19-17)24-16(18(21)23)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.368 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.32821	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.191359	Sterimol/B1: 4.18524	Sterimol/B2: 4.21651	Sterimol/B3: 4.58
Sterimol/B4: 7.37558	Sterimol/L: 13.141

Surface and Volume Properties
Accessible surface: 566.58	Positive charged surface: 375.897	Negative charged surface: 190.682	Volume: 309.375
Hydrophobic surface: 439.964	Hydrophilic surface: 126.616

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.