MMsINC Database Search


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MMsINC code: MMs00986248

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(CC(=O)N1CC(CC(C1)C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C19H24N2O3/c1-13-8-14(2)11-21(10-13)19(23)12-24-17-9-18(22)20(3)16-7-5-4-6-15(16)17/h4-7,9,13-14H,8,10-12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0624 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.41988	SlogP: 2.525	Reactive groups: 0

Topological Properties
Globularity: 0.0388052	Sterimol/B1: 2.40716	Sterimol/B2: 3.55208	Sterimol/B3: 3.61854
Sterimol/B4: 7.84976	Sterimol/L: 15.8477

Surface and Volume Properties
Accessible surface: 585.634	Positive charged surface: 409.073	Negative charged surface: 176.56	Volume: 326.125
Hydrophobic surface: 473.531	Hydrophilic surface: 112.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.