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MMsINC code: MMs03065574

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C20H22N2O3/c1-23-12-7-8-16-15(11-12)13-9-10-21-18(19(13)22-16)14-5-4-6-17(24-2)20(14)25-3/h4-8,11,18,21-22H,9-10H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5367 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -3.64672	SlogP: 2.49807	Reactive groups: 0

Topological Properties
Globularity: 0.0831217	Sterimol/B1: 2.98657	Sterimol/B2: 4.05805	Sterimol/B3: 4.55028
Sterimol/B4: 6.81702	Sterimol/L: 18.7399

Surface and Volume Properties
Accessible surface: 611.145	Positive charged surface: 491.929	Negative charged surface: 113.791	Volume: 336.375
Hydrophobic surface: 543.346	Hydrophilic surface: 67.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03065573
PUBCHEM-ZINC03738943