MMsINC Database Search


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MMsINC code: MMs01750035

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O1CCN(CC1)C=1NC(CC(=O)N=1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H20N4O3/c1-11-2-4-12(5-3-11)17-15(22)13-10-14(21)19-16(18-13)20-6-8-23-9-7-20/h2-5,13H,6-10H2,1H3,(H,17,22)(H,18,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0529 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.77301	SlogP: 0.51022	Reactive groups: 0

Topological Properties
Globularity: 0.0518008	Sterimol/B1: 3.09145	Sterimol/B2: 3.68243	Sterimol/B3: 4.20513
Sterimol/B4: 6.87272	Sterimol/L: 17.8163

Surface and Volume Properties
Accessible surface: 573.004	Positive charged surface: 402.191	Negative charged surface: 170.813	Volume: 297.875
Hydrophobic surface: 433.752	Hydrophilic surface: 139.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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.