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MMsINC code: MMs02604742

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1NCCCN(C)C

InChI:

InChI=1/C16H19N3O4/c1-19(2)7-3-6-17-14-11-8-10(15(20)21)4-5-13(11)18-9-12(14)16(22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.622 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -1.80834	SlogP: 1.9948	Reactive groups: 0

Topological Properties
Globularity: 0.0557398	Sterimol/B1: 2.26601	Sterimol/B2: 3.92711	Sterimol/B3: 6.62924
Sterimol/B4: 6.77875	Sterimol/L: 14.5612

Surface and Volume Properties
Accessible surface: 564.929	Positive charged surface: 417.582	Negative charged surface: 142.715	Volume: 298.75
Hydrophobic surface: 345.029	Hydrophilic surface: 219.9

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02604743
OTAVA-ZINC05610176