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MMsINC code: MMs02637148

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(C)c1cc(NC2CC[NH+](CC2)CCC)cc(OC)c1

InChI:

InChI=1/C16H26N2O2/c1-4-7-18-8-5-13(6-9-18)17-14-10-15(19-2)12-16(11-14)20-3/h10-13,17H,4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1452 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.23696	SlogP: 1.573	Reactive groups: 0

Topological Properties
Globularity: 0.045539	Sterimol/B1: 2.4267	Sterimol/B2: 4.25731	Sterimol/B3: 4.78729
Sterimol/B4: 4.99365	Sterimol/L: 17.8204

Surface and Volume Properties
Accessible surface: 575.938	Positive charged surface: 486.658	Negative charged surface: 89.2798	Volume: 301.75
Hydrophobic surface: 502.37	Hydrophilic surface: 73.568

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:

MMs02637147
PUBCHEM-ZINC00182396