MMsINC Database Search


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MMsINC code: MMs00260688

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3/c1-14-3-5-15(6-4-14)21-13-16(19)17-7-2-8-18-9-11-20-12-10-18/h3-6H,2,7-13H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8901 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.4485	SlogP: -0.20478	Reactive groups: 0

Topological Properties
Globularity: 0.0284171	Sterimol/B1: 2.69708	Sterimol/B2: 3.90999	Sterimol/B3: 3.9317
Sterimol/B4: 5.67378	Sterimol/L: 19.721

Surface and Volume Properties
Accessible surface: 601.12	Positive charged surface: 461.839	Negative charged surface: 139.282	Volume: 301.375
Hydrophobic surface: 504.136	Hydrophilic surface: 96.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00260687
ASINEX-ZINC02024916