MMsINC Database Search


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MMsINC code: MMs02113176

Type: Ionized
Formula: C₁₈H₂₁F₂N₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)c1ccc(F)cc1

InChI:

InChI=1/C18H20F2N2O/c19-15-7-5-14(6-8-15)18(23)13-21-9-11-22(12-10-21)17-4-2-1-3-16(17)20/h1-8,18,23H,9-13H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.815 kcal/mol

Physical Properties
Molecular Weight: 319.375 g/mol	logS: -3.48995	SlogP: 1.4988	Reactive groups: 0

Topological Properties
Globularity: 0.0570825	Sterimol/B1: 2.67434	Sterimol/B2: 3.35715	Sterimol/B3: 3.59181
Sterimol/B4: 4.57523	Sterimol/L: 18.5773

Surface and Volume Properties
Accessible surface: 563.192	Positive charged surface: 367.081	Negative charged surface: 196.112	Volume: 310.5
Hydrophobic surface: 501.574	Hydrophilic surface: 61.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02113175
KEYORGANICS-ZINC03128666