MMsINC Database Search


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MMsINC code: MMs01050282

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NCC(OCC)=O

InChI:

InChI=1/C18H24N2O4/c1-4-24-16(21)10-19-17(22)15(9-12(2)3)20-11-13-7-5-6-8-14(13)18(20)23/h5-8,12,15H,4,9-11H2,1-3H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8179 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.01479	SlogP: 2.0028	Reactive groups: 1

Topological Properties
Globularity: 0.075183	Sterimol/B1: 3.17967	Sterimol/B2: 3.82753	Sterimol/B3: 3.92901
Sterimol/B4: 7.33192	Sterimol/L: 18.7329

Surface and Volume Properties
Accessible surface: 618.187	Positive charged surface: 412.266	Negative charged surface: 205.922	Volume: 327.25
Hydrophobic surface: 451.52	Hydrophilic surface: 166.667

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