MMsINC Database Search


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MMsINC code: MMs00563202

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.659 kcal/mol

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

Topological Properties
Globularity: 0.119297	Sterimol/B1: 2.11838	Sterimol/B2: 3.95956	Sterimol/B3: 4.07243
Sterimol/B4: 6.38605	Sterimol/L: 15.2934

Surface and Volume Properties
Accessible surface: 496.811	Positive charged surface: 302.006	Negative charged surface: 194.805	Volume: 287.125
Hydrophobic surface: 324.537	Hydrophilic surface: 172.274

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

search links for this molecule:

Parent related molecule:

MMs00563201
CHEMBLOCK-ZINC04622594