MMsINC Database Search


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MMsINC code: MMs03406380

Type: Ionized
Formula: C₁₆H₂₅N₂O+

SMILES:

Oc1cc2c([nH]cc2CC[NH+](CCC)CCC)cc1

InChI:

InChI=1/C16H24N2O/c1-3-8-18(9-4-2)10-7-13-12-17-16-6-5-14(19)11-15(13)16/h5-6,11-12,17,19H,3-4,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1069 kcal/mol

Physical Properties
Molecular Weight: 261.389 g/mol	logS: -2.27932	SlogP: 2.12087	Reactive groups: 0

Topological Properties
Globularity: 0.0701909	Sterimol/B1: 2.37274	Sterimol/B2: 2.62168	Sterimol/B3: 3.95647
Sterimol/B4: 8.64088	Sterimol/L: 15.0838

Surface and Volume Properties
Accessible surface: 553.943	Positive charged surface: 391.961	Negative charged surface: 157.641	Volume: 288.25
Hydrophobic surface: 403.38	Hydrophilic surface: 150.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03406379
PUBCHEM-ZINC05832849