MMsINC Database Search


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MMsINC code: MMs01440654

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)NC(CC)C

InChI:

InChI=1/C19H24N2O3/c1-3-12(2)20-18(22)11-24-19(23)13-8-9-17-15(10-13)14-6-4-5-7-16(14)21-17/h8-10,12,21H,3-7,11H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1366 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.17408	SlogP: 3.11814	Reactive groups: 0

Topological Properties
Globularity: 0.0281013	Sterimol/B1: 2.18714	Sterimol/B2: 2.92977	Sterimol/B3: 5.41314
Sterimol/B4: 5.65552	Sterimol/L: 19.9738

Surface and Volume Properties
Accessible surface: 618.128	Positive charged surface: 437.607	Negative charged surface: 175.397	Volume: 326.5
Hydrophobic surface: 468.641	Hydrophilic surface: 149.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.