MMsINC Database Search


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MMsINC code: MMs00071126

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)c1ccccc1)C1(CC[NH+](CC1(C)C)C)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-20(2)16-22(3)15-14-21(20,18-12-8-5-9-13-18)24-19(23)17-10-6-4-7-11-17/h4-13H,14-16H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.574 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.36393	SlogP: 2.995	Reactive groups: 0

Topological Properties
Globularity: 0.274851	Sterimol/B1: 3.65972	Sterimol/B2: 4.99648	Sterimol/B3: 5.73134
Sterimol/B4: 7.43814	Sterimol/L: 13.0841

Surface and Volume Properties
Accessible surface: 569.273	Positive charged surface: 377.187	Negative charged surface: 192.086	Volume: 344.625
Hydrophobic surface: 487.444	Hydrophilic surface: 81.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00071125
ASINEX-ZINC00080847