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MMsINC code: MMs01456143

Type: Neutral
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(C)c1cc(cc(OC)c1C)C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C20H26N2O3/c1-14-18(24-4)11-16(12-19(14)25-5)20(23)21-13-17(22(2)3)15-9-7-6-8-10-15/h6-12,17H,13H2,1-5H3,(H,21,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.092 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.43364	SlogP: 1.72332	Reactive groups: 0

Topological Properties
Globularity: 0.0630799	Sterimol/B1: 3.65176	Sterimol/B2: 4.44041	Sterimol/B3: 5.85549
Sterimol/B4: 5.90035	Sterimol/L: 17.4846

Surface and Volume Properties
Accessible surface: 638.596	Positive charged surface: 512.259	Negative charged surface: 126.337	Volume: 358.75
Hydrophobic surface: 570.832	Hydrophilic surface: 67.764

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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Ions/Tautomers related molecules

MMs01456144
ENAMINE-ZINC03459311