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MMsINC code: MMs01471279

Type: Ionized
Formula: C₂₀H₃₂N₃O₂+

SMILES:

Oc1ccccc1N1CC[NH+](CC1)CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C20H31N3O2/c24-19-11-7-6-10-18(19)23-14-12-22(13-15-23)16-20(25)21-17-8-4-2-1-3-5-9-17/h6-7,10-11,17,24H,1-5,8-9,12-16H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.257 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -3.64683	SlogP: 1.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0548085	Sterimol/B1: 2.46545	Sterimol/B2: 3.89483	Sterimol/B3: 5.02044
Sterimol/B4: 5.06626	Sterimol/L: 19.5214

Surface and Volume Properties
Accessible surface: 640.26	Positive charged surface: 492.945	Negative charged surface: 147.316	Volume: 364.25
Hydrophobic surface: 540.312	Hydrophilic surface: 99.948

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:

MMs01471278
ENAMINE-ZINC03491047