MMsINC Database Search


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MMsINC code: MMs01658460

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N(CC)C1CCCCC1

InChI:

InChI=1/C19H24N2O3/c1-2-21(14-8-4-3-5-9-14)18(22)13-24-19(23)16-12-20-17-11-7-6-10-15(16)17/h6-7,10-12,14,20H,2-5,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8444 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.92144	SlogP: 3.5059	Reactive groups: 0

Topological Properties
Globularity: 0.0418406	Sterimol/B1: 2.56116	Sterimol/B2: 2.87615	Sterimol/B3: 4.59899
Sterimol/B4: 7.73815	Sterimol/L: 18.0333

Surface and Volume Properties
Accessible surface: 593.007	Positive charged surface: 388.279	Negative charged surface: 199.245	Volume: 326.75
Hydrophobic surface: 471.874	Hydrophilic surface: 121.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.