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MMsINC code: MMs03803551

Type: Ionized
Formula: C₂₀H₂₁N₂O₂+

SMILES:

O(C)c1c2c(ccc1OC)C([NH2+]CC2)c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-23-18-8-7-14-16(20(18)24-2)10-12-22-19(14)15-9-11-21-17-6-4-3-5-13(15)17/h3-9,11,19,22H,10,12H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9628 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -3.74206	SlogP: 2.55637	Reactive groups: 0

Topological Properties
Globularity: 0.134592	Sterimol/B1: 2.06587	Sterimol/B2: 3.21994	Sterimol/B3: 5.88624
Sterimol/B4: 8.4202	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 573.179	Positive charged surface: 444.307	Negative charged surface: 126.356	Volume: 323.375
Hydrophobic surface: 507.741	Hydrophilic surface: 65.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03803550
PUBCHEM-ZINC06570994