MMsINC Database Search


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MMsINC code: MMs01561955

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2184 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.29952	SlogP: 3.11814	Reactive groups: 0

Topological Properties
Globularity: 0.0206977	Sterimol/B1: 2.36152	Sterimol/B2: 3.81866	Sterimol/B3: 4.67103
Sterimol/B4: 4.88677	Sterimol/L: 20.0467

Surface and Volume Properties
Accessible surface: 613.305	Positive charged surface: 427.706	Negative charged surface: 179.442	Volume: 326.75
Hydrophobic surface: 460.31	Hydrophilic surface: 152.995

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

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.