MMsINC Database Search


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MMsINC code: MMs00416503

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

OC1(CC[NH+](CC1)CC(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c19-15(17-14-6-7-14)12-18-10-8-16(20,9-11-18)13-4-2-1-3-5-13/h1-5,14,20H,6-12H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0667 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.30673	SlogP: 0.143	Reactive groups: 0

Topological Properties
Globularity: 0.0494974	Sterimol/B1: 2.76548	Sterimol/B2: 3.48446	Sterimol/B3: 3.94707
Sterimol/B4: 4.91757	Sterimol/L: 17.7646

Surface and Volume Properties
Accessible surface: 546.215	Positive charged surface: 388.232	Negative charged surface: 157.984	Volume: 286.375
Hydrophobic surface: 413.145	Hydrophilic surface: 133.07

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

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:

MMs00416502
ASINEX-ZINC04967654