MMsINC Database Search


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MMsINC code: MMs01679627

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(O)C[NH+]1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C20H26N2O2/c1-16-6-3-4-9-19(16)22-12-10-21(11-13-22)15-20(23)17-7-5-8-18(14-17)24-2/h3-9,14,20,23H,10-13,15H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.271 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.11084	SlogP: 1.53762	Reactive groups: 0

Topological Properties
Globularity: 0.0658751	Sterimol/B1: 2.3106	Sterimol/B2: 3.89133	Sterimol/B3: 4.41215
Sterimol/B4: 6.16676	Sterimol/L: 19.6886

Surface and Volume Properties
Accessible surface: 615.137	Positive charged surface: 451.845	Negative charged surface: 163.293	Volume: 345.875
Hydrophobic surface: 547.008	Hydrophilic surface: 68.129

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:

MMs01679626
ENAMINE-ZINC06588555