MMsINC Database Search


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MMsINC code: MMs00071124

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)c1ccccc1)C1(CC[NH+](CC1CC)C)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-3-18-16-22(2)15-14-21(18,19-12-8-5-9-13-19)24-20(23)17-10-6-4-7-11-17/h4-13,18H,3,14-16H2,1-2H3/p+1/t18-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6757 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.67738	SlogP: 2.995	Reactive groups: 0

Topological Properties
Globularity: 0.375757	Sterimol/B1: 2.4446	Sterimol/B2: 5.26984	Sterimol/B3: 7.50355
Sterimol/B4: 7.73648	Sterimol/L: 13.4205

Surface and Volume Properties
Accessible surface: 580.63	Positive charged surface: 389.832	Negative charged surface: 190.797	Volume: 344.375
Hydrophobic surface: 501.588	Hydrophilic surface: 79.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00071123
ASINEX-ZINC00080845