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MMsINC code: MMs01815252

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

OCC[NH+](CC#CCn1c2c(c3c1cccc3)cccc2)CCO

InChI:

InChI=1/C20H22N2O2/c23-15-13-21(14-16-24)11-5-6-12-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-4,7-10,23-24H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2792 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.81213	SlogP: 0.933808	Reactive groups: 0

Topological Properties
Globularity: 0.254466	Sterimol/B1: 2.80571	Sterimol/B2: 3.18684	Sterimol/B3: 5.97982
Sterimol/B4: 8.5924	Sterimol/L: 12.6786

Surface and Volume Properties
Accessible surface: 558.525	Positive charged surface: 391.067	Negative charged surface: 161.434	Volume: 334.75
Hydrophobic surface: 451.071	Hydrophilic surface: 107.454

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:

MMs01815251
IBS-ZINC02250596