MMsINC Database Search


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MMsINC code: MMs02326369

Type: Ionized
Formula: C₂₁H₂₂NO₂+

SMILES:

O(Cc1ccccc1)c1cc(C[NH2+]Cc2ccccc2)c(O)cc1

InChI:

InChI=1/C21H21NO2/c23-21-12-11-20(24-16-18-9-5-2-6-10-18)13-19(21)15-22-14-17-7-3-1-4-8-17/h1-13,22-23H,14-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3624 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -4.32522	SlogP: 4.034	Reactive groups: 0

Topological Properties
Globularity: 0.0467689	Sterimol/B1: 2.57081	Sterimol/B2: 3.76609	Sterimol/B3: 4.83745
Sterimol/B4: 5.31666	Sterimol/L: 20.0723

Surface and Volume Properties
Accessible surface: 636.177	Positive charged surface: 398.693	Negative charged surface: 237.484	Volume: 334.5
Hydrophobic surface: 573.265	Hydrophilic surface: 62.912

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

search links for this molecule:

Parent related molecule:

MMs02326368
NCID-ZINC01695367