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MMsINC code: MMs00563205

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C(Nc1ccccc1N)C1CCC(C(=O)[O-])(C)C1(C)C

InChI:

InChI=1/C16H22N2O3/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)18-12-7-5-4-6-11(12)17/h4-7,10H,8-9,17H2,1-3H3,(H,18,19)(H,20,21)/p-1/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9862 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.06346	SlogP: 1.3997	Reactive groups: 0

Topological Properties
Globularity: 0.155205	Sterimol/B1: 2.97119	Sterimol/B2: 3.48528	Sterimol/B3: 5.19419
Sterimol/B4: 5.61939	Sterimol/L: 13.7835

Surface and Volume Properties
Accessible surface: 491.764	Positive charged surface: 308.268	Negative charged surface: 183.496	Volume: 286.125
Hydrophobic surface: 329.258	Hydrophilic surface: 162.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00563204
CHEMBLOCK-ZINC04622597