MMsINC Database Search


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MMsINC code: MMs03213004

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O(C)c1cc(ccc1)CC[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H24N2O/c1-22-19-9-5-6-17(16-19)10-11-20-12-14-21(15-13-20)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.203 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.21438	SlogP: 1.64277	Reactive groups: 0

Topological Properties
Globularity: 0.0328999	Sterimol/B1: 2.44522	Sterimol/B2: 2.91301	Sterimol/B3: 3.88939
Sterimol/B4: 5.72898	Sterimol/L: 19.514

Surface and Volume Properties
Accessible surface: 593.106	Positive charged surface: 438.793	Negative charged surface: 154.313	Volume: 320.875
Hydrophobic surface: 550.531	Hydrophilic surface: 42.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03213003
PUBCHEM-ZINC05141354