MMsINC Database Search


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MMsINC code: MMs02111676

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.065 kcal/mol

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

Topological Properties
Globularity: 0.0464984	Sterimol/B1: 2.46281	Sterimol/B2: 2.49565	Sterimol/B3: 4.15387
Sterimol/B4: 4.70927	Sterimol/L: 19.0197

Surface and Volume Properties
Accessible surface: 569.463	Positive charged surface: 362.607	Negative charged surface: 206.856	Volume: 309.625
Hydrophobic surface: 508.43	Hydrophilic surface: 61.033

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:

MMs02111675
KEYORGANICS-ZINC03050927