MMsINC Database Search


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MMsINC code: MMs00278189

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C14H22N2O2/c1-4-18-13-8-6-12(7-9-13)14(17)15-10-5-11-16(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4682 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.98387	SlogP: 0.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0477279	Sterimol/B1: 2.43548	Sterimol/B2: 3.55892	Sterimol/B3: 4.39454
Sterimol/B4: 5.11029	Sterimol/L: 18.3828

Surface and Volume Properties
Accessible surface: 550.442	Positive charged surface: 433.622	Negative charged surface: 116.821	Volume: 272.75
Hydrophobic surface: 417.817	Hydrophilic surface: 132.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00278188
ASINEX-ZINC02807150