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MMsINC code: MMs02382373

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCCN(C)C

InChI:

InChI=1/C19H20N2O4/c1-21(2)9-5-8-20-13-10-14(22)15-16(19(13)25)18(24)12-7-4-3-6-11(12)17(15)23/h3-4,6-7,10,20,22,25H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6771 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.05722	SlogP: 2.2368	Reactive groups: 0

Topological Properties
Globularity: 0.0130943	Sterimol/B1: 2.41158	Sterimol/B2: 3.07405	Sterimol/B3: 3.65314
Sterimol/B4: 6.15121	Sterimol/L: 19.7062

Surface and Volume Properties
Accessible surface: 597.215	Positive charged surface: 433.926	Negative charged surface: 163.289	Volume: 320.875
Hydrophobic surface: 437.772	Hydrophilic surface: 159.443

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02382374
NCID-ZINC03954588