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MMsINC code: MMs02175444

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

OCc1cc(ccc1)C[NH+]1CCN(CC1)C

InChI:

InChI=1/C13H20N2O/c1-14-5-7-15(8-6-14)10-12-3-2-4-13(9-12)11-16/h2-4,9,16H,5-8,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6919 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.04969	SlogP: 0.042	Reactive groups: 0

Topological Properties
Globularity: 0.126992	Sterimol/B1: 2.16186	Sterimol/B2: 3.51892	Sterimol/B3: 4.92554
Sterimol/B4: 4.99962	Sterimol/L: 14.6384

Surface and Volume Properties
Accessible surface: 471.619	Positive charged surface: 390.635	Negative charged surface: 80.9841	Volume: 243.25
Hydrophobic surface: 388.436	Hydrophilic surface: 83.183

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

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Parent related molecule:

MMs02175443
MAYBRIDGE-ZINC05177696