MMsINC Database Search


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MMsINC code: MMs00834679

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

Oc1c2cc(ccc2nc(-c2ccccc2)c1C[NH+](CC)CC)C

InChI:

InChI=1/C21H24N2O/c1-4-23(5-2)14-18-20(16-9-7-6-8-10-16)22-19-12-11-15(3)13-17(19)21(18)24/h6-13H,4-5,14H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8488 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.98205	SlogP: 3.60692	Reactive groups: 0

Topological Properties
Globularity: 0.195991	Sterimol/B1: 2.54007	Sterimol/B2: 4.35282	Sterimol/B3: 6.5686
Sterimol/B4: 7.18805	Sterimol/L: 14.6133

Surface and Volume Properties
Accessible surface: 593.599	Positive charged surface: 395.538	Negative charged surface: 192.905	Volume: 340.75
Hydrophobic surface: 511.933	Hydrophilic surface: 81.666

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:

MMs00834678
CHEMDIV-ZINC00143822