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MMsINC code: MMs00797102

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

O=C(Nc1ncccc1)CCC(CC(C)C)C(=O)[O-]

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2038 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.60942	SlogP: 1.2125	Reactive groups: 0

Topological Properties
Globularity: 0.0452497	Sterimol/B1: 2.59252	Sterimol/B2: 3.06995	Sterimol/B3: 4.16422
Sterimol/B4: 6.47402	Sterimol/L: 16.5781

Surface and Volume Properties
Accessible surface: 522.811	Positive charged surface: 332.776	Negative charged surface: 190.035	Volume: 262.75
Hydrophobic surface: 344.46	Hydrophilic surface: 178.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00797101
CHEMBRIDGE-ZINC04839213