MMsINC Database Search


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MMsINC code: MMs00100249

Type: Ionized
Formula: C₁₅H₂₂FN₂O₂+

SMILES:

Fc1ccc(NC(=O)CC[NH+]2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C15H21FN2O2/c1-11-9-18(10-12(2)20-11)8-7-15(19)17-14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/p+1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3705 kcal/mol

Physical Properties
Molecular Weight: 281.351 g/mol	logS: -2.58327	SlogP: 0.8464	Reactive groups: 0

Topological Properties
Globularity: 0.0354998	Sterimol/B1: 2.40957	Sterimol/B2: 2.78134	Sterimol/B3: 3.61853
Sterimol/B4: 6.8383	Sterimol/L: 17.7829

Surface and Volume Properties
Accessible surface: 545.737	Positive charged surface: 374.846	Negative charged surface: 170.891	Volume: 280.25
Hydrophobic surface: 437.254	Hydrophilic surface: 108.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00100248
ASINEX-ZINC00254199