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MMsINC code: MMs03406479

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

Oc1c2CCC([NH+](CCC)CCC)Cc2ccc1O

InChI:

InChI=1/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4632 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.01311	SlogP: 1.65994	Reactive groups: 0

Topological Properties
Globularity: 0.147831	Sterimol/B1: 2.17203	Sterimol/B2: 3.54121	Sterimol/B3: 4.63813
Sterimol/B4: 8.7484	Sterimol/L: 14.145

Surface and Volume Properties
Accessible surface: 530.827	Positive charged surface: 392.345	Negative charged surface: 138.483	Volume: 285.75
Hydrophobic surface: 401.847	Hydrophilic surface: 128.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03406478
PUBCHEM-ZINC05832987