MMsINC Database Search


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MMsINC code: MMs01660016

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N1CCCCCC1

InChI:

InChI=1/C19H24N2O3/c22-18(21-11-5-1-2-6-12-21)14-24-19(23)10-9-15-13-20-17-8-4-3-7-16(15)17/h3-4,7-8,13,20H,1-2,5-6,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7357 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.0224	SlogP: 3.04627	Reactive groups: 1

Topological Properties
Globularity: 0.0493065	Sterimol/B1: 2.49083	Sterimol/B2: 3.43004	Sterimol/B3: 4.57283
Sterimol/B4: 6.96583	Sterimol/L: 18.4415

Surface and Volume Properties
Accessible surface: 613.152	Positive charged surface: 412.927	Negative charged surface: 195.505	Volume: 328.5
Hydrophobic surface: 496.281	Hydrophilic surface: 116.871

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.