MMsINC Database Search


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MMsINC code: MMs00426849

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CC(CCC1)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O4/c1-3-25-19(24)14-5-4-10-20(12-14)16-11-17(22)21(18(16)23)15-8-6-13(2)7-9-15/h6-9,14,16H,3-5,10-12H2,1-2H3/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.081 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.3151	SlogP: 1.90202	Reactive groups: 0

Topological Properties
Globularity: 0.0887996	Sterimol/B1: 2.89595	Sterimol/B2: 4.03996	Sterimol/B3: 4.26926
Sterimol/B4: 7.00707	Sterimol/L: 18.6538

Surface and Volume Properties
Accessible surface: 611.447	Positive charged surface: 405.998	Negative charged surface: 205.449	Volume: 334.25
Hydrophobic surface: 492.171	Hydrophilic surface: 119.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.