MMsINC Database Search


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MMsINC code: MMs03741107

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O(C)c1cc2c(cc1O)C([NH+](CC2)C)Cc1ccccc1

InChI:

InChI=1/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8441 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -2.93361	SlogP: 1.85084	Reactive groups: 0

Topological Properties
Globularity: 0.244477	Sterimol/B1: 2.3822	Sterimol/B2: 3.93679	Sterimol/B3: 4.47463
Sterimol/B4: 8.12768	Sterimol/L: 13.8247

Surface and Volume Properties
Accessible surface: 516.344	Positive charged surface: 386.992	Negative charged surface: 129.352	Volume: 297.5
Hydrophobic surface: 442.379	Hydrophilic surface: 73.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03741106
PUBCHEM-ZINC06452289