MMsINC Database Search


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MMsINC code: MMs00308090

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O1CCCC1C[NH2+]CC1=Cc2cc(ccc2NC1=O)C

InChI:

InChI=1/C16H20N2O2/c1-11-4-5-15-12(7-11)8-13(16(19)18-15)9-17-10-14-3-2-6-20-14/h4-5,7-8,14,17H,2-3,6,9-10H2,1H3,(H,18,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2955 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.13627	SlogP: 1.07292	Reactive groups: 0

Topological Properties
Globularity: 0.0512829	Sterimol/B1: 2.24084	Sterimol/B2: 3.69085	Sterimol/B3: 4.01267
Sterimol/B4: 5.79609	Sterimol/L: 17.3112

Surface and Volume Properties
Accessible surface: 534.579	Positive charged surface: 391.953	Negative charged surface: 142.626	Volume: 277
Hydrophobic surface: 447.846	Hydrophilic surface: 86.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00308089
ASINEX-ZINC04131513