MMsINC Database Search


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MMsINC code: MMs00849143

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

o1c2c(cc1Cc1ccccc1)c(C[NH+](C)C)c(O)cc2

InChI:

InChI=1/C18H19NO2/c1-19(2)12-16-15-11-14(10-13-6-4-3-5-7-13)21-18(15)9-8-17(16)20/h3-9,11,20H,10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0642 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -4.27117	SlogP: 2.64007	Reactive groups: 0

Topological Properties
Globularity: 0.12713	Sterimol/B1: 2.23159	Sterimol/B2: 3.58577	Sterimol/B3: 4.33401
Sterimol/B4: 8.75263	Sterimol/L: 13.3165

Surface and Volume Properties
Accessible surface: 540.682	Positive charged surface: 387.417	Negative charged surface: 149.796	Volume: 293.625
Hydrophobic surface: 446.795	Hydrophilic surface: 93.887

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

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Parent related molecule:

MMs00849142
CHEMDIV-ZINC00287004