MMsINC Database Search


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MMsINC code: MMs00475491

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O1CCC(CC1)(CN1C(=O)C(NC1=O)C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H26N2O4/c1-13(2)16-17(22)21(18(23)20-16)12-19(8-10-25-11-9-19)14-4-6-15(24-3)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3194 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -3.08913	SlogP: 2.3198	Reactive groups: 0

Topological Properties
Globularity: 0.172456	Sterimol/B1: 2.44878	Sterimol/B2: 3.54051	Sterimol/B3: 4.22131
Sterimol/B4: 10.2263	Sterimol/L: 13.2309

Surface and Volume Properties
Accessible surface: 549.962	Positive charged surface: 422.006	Negative charged surface: 127.957	Volume: 334.625
Hydrophobic surface: 432.991	Hydrophilic surface: 116.971

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.