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MMsINC code: MMs00797099

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(CC(C)C)CCC(=O)Nc1ncccc1

InChI:

InChI=1/C14H20N2O3/c1-10(2)9-11(14(18)19)6-7-13(17)16-12-5-3-4-8-15-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,19)(H,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8692 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.34897	SlogP: 2.5472	Reactive groups: 0

Topological Properties
Globularity: 0.0475206	Sterimol/B1: 3.03157	Sterimol/B2: 3.31819	Sterimol/B3: 3.9036
Sterimol/B4: 5.62056	Sterimol/L: 17.0633

Surface and Volume Properties
Accessible surface: 519.229	Positive charged surface: 363.63	Negative charged surface: 155.599	Volume: 261.875
Hydrophobic surface: 347.222	Hydrophilic surface: 172.007

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00797100
CHEMBRIDGE-ZINC04839211