MMsINC Database Search


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MMsINC code: MMs00000594

Type: Ionized
Formula: C₁₉H₂₀F₃N₂O₂+

SMILES:

FC(F)(F)c1ccc(cc1)C([NH+]1CCNCC1)c1cc2OCOc2cc1

InChI:

InChI=1/C19H19F3N2O2/c20-19(21,22)15-4-1-13(2-5-15)18(24-9-7-23-8-10-24)14-3-6-16-17(11-14)26-12-25-16/h1-6,11,18,23H,7-10,12H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4851 kcal/mol

Physical Properties
Molecular Weight: 365.375 g/mol	logS: -3.92727	SlogP: 2.4186	Reactive groups: 0

Topological Properties
Globularity: 0.180869	Sterimol/B1: 2.50216	Sterimol/B2: 5.16534	Sterimol/B3: 5.54589
Sterimol/B4: 8.03195	Sterimol/L: 14.1795

Surface and Volume Properties
Accessible surface: 575.294	Positive charged surface: 359.692	Negative charged surface: 215.602	Volume: 327.25
Hydrophobic surface: 379.523	Hydrophilic surface: 195.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00000593
ACDBLOCKS-ZINC02534002