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MMsINC code: MMs01348118

Type: Ionized
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(C)c1c(cccc1OC)C(C[NH3+])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2O2/c1-21-17-9-5-7-13(18(17)22-2)14(10-19)15-11-20-16-8-4-3-6-12(15)16/h3-9,11,14,20H,10,19H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9568 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.12	SlogP: 2.5589	Reactive groups: 0

Topological Properties
Globularity: 0.245337	Sterimol/B1: 3.34313	Sterimol/B2: 4.49292	Sterimol/B3: 5.38797
Sterimol/B4: 7.07743	Sterimol/L: 14.2734

Surface and Volume Properties
Accessible surface: 537.913	Positive charged surface: 400.168	Negative charged surface: 134.967	Volume: 305.125
Hydrophobic surface: 432.586	Hydrophilic surface: 105.327

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:

MMs01348117
ENAMINE-ZINC03281391