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MMsINC code: MMs02289319

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C14H22N2O2/c1-4-16(5-2)10-11-18-14-8-6-13(7-9-14)15-12(3)17/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)=40.7433 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -2.17263	SlogP: 0.9485	Reactive groups: 0

Topological Properties
Globularity: 0.061383	Sterimol/B1: 2.54897	Sterimol/B2: 2.99174	Sterimol/B3: 5.18093
Sterimol/B4: 5.40704	Sterimol/L: 16.2158

Surface and Volume Properties
Accessible surface: 527.19	Positive charged surface: 375.756	Negative charged surface: 151.434	Volume: 271.25
Hydrophobic surface: 414.395	Hydrophilic surface: 112.795

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:

MMs02289318
NCID-ZINC01649289