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MMsINC code: MMs03273451

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O=C(NCCC[NH+](CC)CC)Cc1ccccc1

InChI:

InChI=1/C15H24N2O/c1-3-17(4-2)12-8-11-16-15(18)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7687 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.32217	SlogP: 0.66007	Reactive groups: 0

Topological Properties
Globularity: 0.0585844	Sterimol/B1: 2.16509	Sterimol/B2: 3.35144	Sterimol/B3: 3.82312
Sterimol/B4: 6.76369	Sterimol/L: 16.3891

Surface and Volume Properties
Accessible surface: 553.032	Positive charged surface: 399.841	Negative charged surface: 153.191	Volume: 282
Hydrophobic surface: 456.937	Hydrophilic surface: 96.095

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:

MMs03273450
PUBCHEM-ZINC05453042