MMsINC Database Search


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MMsINC code: MMs01118481

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC1(c2c(N(CCCC)C1=O)cccc2)CC(=O)c1cccnc1

InChI:

InChI=1/C19H20N2O3/c1-2-3-11-21-16-9-5-4-8-15(16)19(24,18(21)23)12-17(22)14-7-6-10-20-13-14/h4-10,13,24H,2-3,11-12H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5085 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.16807	SlogP: 3.0004	Reactive groups: 0

Topological Properties
Globularity: 0.127822	Sterimol/B1: 2.21204	Sterimol/B2: 2.6692	Sterimol/B3: 5.05889
Sterimol/B4: 10.1064	Sterimol/L: 14.4992

Surface and Volume Properties
Accessible surface: 573.279	Positive charged surface: 380.753	Negative charged surface: 192.526	Volume: 315.25
Hydrophobic surface: 463.245	Hydrophilic surface: 110.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.