MMsINC Database Search


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MMsINC code: MMs01611227

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)CC)C(=O)N(C)C12CCCCC2

InChI:

InChI=1/C19H25N3O3/c1-3-14-8-7-9-15(12-14)20-16(23)13-22-17(24)19(21(2)18(22)25)10-5-4-6-11-19/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4703 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -4.38521	SlogP: 2.78437	Reactive groups: 0

Topological Properties
Globularity: 0.0615327	Sterimol/B1: 3.70267	Sterimol/B2: 3.7088	Sterimol/B3: 4.36481
Sterimol/B4: 4.96015	Sterimol/L: 18.5772

Surface and Volume Properties
Accessible surface: 605.492	Positive charged surface: 415.397	Negative charged surface: 190.095	Volume: 334.125
Hydrophobic surface: 479.576	Hydrophilic surface: 125.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.