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MMsINC code: MMs03065594

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(CC)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3375 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.92355	SlogP: 2.87957	Reactive groups: 0

Topological Properties
Globularity: 0.100573	Sterimol/B1: 2.22247	Sterimol/B2: 2.50873	Sterimol/B3: 5.15558
Sterimol/B4: 7.57089	Sterimol/L: 16.2781

Surface and Volume Properties
Accessible surface: 587.048	Positive charged surface: 433.004	Negative charged surface: 148.323	Volume: 328.25
Hydrophobic surface: 516.055	Hydrophilic surface: 70.993

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:

MMs03065593
PUBCHEM-ZINC03738959