MMsINC Database Search


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MMsINC code: MMs02111674

Type: Ionized
Formula: C₁₈H₂₁F₂N₂O+

SMILES:

Fc1ccc(cc1)C(O)C[NH+]1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C18H20F2N2O/c19-15-3-1-14(2-4-15)18(23)13-21-9-11-22(12-10-21)17-7-5-16(20)6-8-17/h1-8,18,23H,9-13H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.133 kcal/mol

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

Topological Properties
Globularity: 0.0375036	Sterimol/B1: 2.52127	Sterimol/B2: 3.20357	Sterimol/B3: 3.68061
Sterimol/B4: 5.14752	Sterimol/L: 19.0275

Surface and Volume Properties
Accessible surface: 568.53	Positive charged surface: 362.748	Negative charged surface: 205.781	Volume: 309.625
Hydrophobic surface: 509.857	Hydrophilic surface: 58.673

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:

MMs02111673
KEYORGANICS-ZINC03050925