MMsINC Database Search


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MMsINC code: MMs02318511

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(C)c2CC[NH3+])cc1

InChI:

InChI=1/C18H20N2O/c1-13-16(9-10-19)17-11-15(21)7-8-18(17)20(13)12-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2401 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -2.99013	SlogP: 2.75439	Reactive groups: 0

Topological Properties
Globularity: 0.114949	Sterimol/B1: 2.44213	Sterimol/B2: 3.20228	Sterimol/B3: 4.41956
Sterimol/B4: 8.84518	Sterimol/L: 13.814

Surface and Volume Properties
Accessible surface: 539.19	Positive charged surface: 365.818	Negative charged surface: 168.714	Volume: 296.25
Hydrophobic surface: 398.737	Hydrophilic surface: 140.453

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

search links for this molecule:

Parent related molecule:

MMs02318510
NCID-ZINC01685324