MMsINC Database Search


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MMsINC code: MMs00100682

Type: Ionized
Formula: C₂₀H₂₇FN₂O₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1OC

InChI:

InChI=1/C20H25FN2O2/c1-24-18-8-7-17(20(13-18)25-2)15-23-11-9-22(10-12-23)14-16-5-3-4-6-19(16)21/h3-8,13H,9-12,14-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.154 kcal/mol

Physical Properties
Molecular Weight: 346.446 g/mol	logS: -3.41792	SlogP: 0.8593	Reactive groups: 0

Topological Properties
Globularity: 0.110235	Sterimol/B1: 2.34012	Sterimol/B2: 4.64032	Sterimol/B3: 5.0721
Sterimol/B4: 5.75005	Sterimol/L: 17.7483

Surface and Volume Properties
Accessible surface: 633.607	Positive charged surface: 489.945	Negative charged surface: 143.662	Volume: 353.5
Hydrophobic surface: 588.257	Hydrophilic surface: 45.35

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

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:

MMs00100681
ASINEX-ZINC00255865