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MMsINC code: MMs03810778

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCCCC1)CCCC

InChI:

InChI=1/C17H26N2O/c1-2-3-7-17(20)18-16-10-8-15(9-11-16)14-19-12-5-4-6-13-19/h8-11H,2-7,12-14H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8131 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -3.42775	SlogP: 2.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0490122	Sterimol/B1: 2.5581	Sterimol/B2: 3.53357	Sterimol/B3: 4.23413
Sterimol/B4: 5.4331	Sterimol/L: 19.3301

Surface and Volume Properties
Accessible surface: 581.111	Positive charged surface: 447.755	Negative charged surface: 133.356	Volume: 304.875
Hydrophobic surface: 496.5	Hydrophilic surface: 84.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03810777
PUBCHEM-ZINC06591902