MMsINC Database Search


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MMsINC code: MMs02230153

Type: Ionized
Formula: C₂₁H₂₁N₂O+

SMILES:

Oc1ccc2c(cccc2)c1C[NH+](Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C21H20N2O/c1-23(13-16-12-22-20-9-5-4-8-18(16)20)14-19-17-7-3-2-6-15(17)10-11-21(19)24/h2-12,22,24H,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5137 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -4.80567	SlogP: 3.7744	Reactive groups: 0

Topological Properties
Globularity: 0.0555896	Sterimol/B1: 2.0165	Sterimol/B2: 3.17184	Sterimol/B3: 4.71558
Sterimol/B4: 6.40273	Sterimol/L: 16.9455

Surface and Volume Properties
Accessible surface: 575.469	Positive charged surface: 360.092	Negative charged surface: 200.713	Volume: 329.375
Hydrophobic surface: 489.154	Hydrophilic surface: 86.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02230152
NCID-ZINC01569518