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MMsINC code: MMs03065572

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C20H22N2O2/c1-12-7-8-16-15(11-12)13-9-10-21-18(19(13)22-16)14-5-4-6-17(23-2)20(14)24-3/h4-8,11,18,21-22H,9-10H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9756 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -4.07026	SlogP: 2.79789	Reactive groups: 0

Topological Properties
Globularity: 0.0712032	Sterimol/B1: 3.60451	Sterimol/B2: 3.63745	Sterimol/B3: 4.02084
Sterimol/B4: 6.32163	Sterimol/L: 17.3002

Surface and Volume Properties
Accessible surface: 589.263	Positive charged surface: 456.106	Negative charged surface: 127.904	Volume: 330.75
Hydrophobic surface: 535.709	Hydrophilic surface: 53.554

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

search links for this molecule:

Parent related molecule:

MMs03065571
PUBCHEM-ZINC03738942