MMsINC Database Search


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MMsINC code: MMs00345134

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

OC1C[NH+](CCC1c1ccccc1)CC(=O)NC(C)C

InChI:

InChI=1/C16H24N2O2/c1-12(2)17-16(20)11-18-9-8-14(15(19)10-18)13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3,(H,17,20)/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3598 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.14303	SlogP: -0.0557	Reactive groups: 0

Topological Properties
Globularity: 0.0520665	Sterimol/B1: 3.28465	Sterimol/B2: 3.74791	Sterimol/B3: 3.92632
Sterimol/B4: 4.29371	Sterimol/L: 17.7773

Surface and Volume Properties
Accessible surface: 552.295	Positive charged surface: 400.133	Negative charged surface: 152.162	Volume: 295.5
Hydrophobic surface: 420.603	Hydrophilic surface: 131.692

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

MMs00345133
ASINEX-ZINC04504697