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MMsINC code: MMs03954905

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)CCCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C19H20N2O3/c1-2-21-16-7-4-3-6-14(16)15-12-13(10-11-17(15)21)20-18(22)8-5-9-19(23)24/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3497 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.90622	SlogP: 4.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0190889	Sterimol/B1: 2.34769	Sterimol/B2: 3.32648	Sterimol/B3: 3.37276
Sterimol/B4: 7.80498	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 596.97	Positive charged surface: 368.921	Negative charged surface: 216.068	Volume: 316.75
Hydrophobic surface: 433.52	Hydrophilic surface: 163.45

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

MMs03954906
VITASM-ZINC04674585