MMsINC Database Search


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MMsINC code: MMs01958396

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(CC[NH+]1CCCCC1c1cccnc1)c1cc(ccc1)C(C)C

InChI:

InChI=1/C21H28N2O/c1-17(2)18-7-5-9-20(15-18)24-14-13-23-12-4-3-10-21(23)19-8-6-11-22-16-19/h5-9,11,15-17,21H,3-4,10,12-14H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.845 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.07703	SlogP: 3.4894	Reactive groups: 0

Topological Properties
Globularity: 0.167886	Sterimol/B1: 4.02503	Sterimol/B2: 4.18414	Sterimol/B3: 4.40123
Sterimol/B4: 7.4757	Sterimol/L: 14.2212

Surface and Volume Properties
Accessible surface: 606.056	Positive charged surface: 466.728	Negative charged surface: 139.328	Volume: 355
Hydrophobic surface: 542	Hydrophilic surface: 64.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01958395
IBS-ZINC06624345