MMsINC Database Search


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MMsINC code: MMs00059931

Type: Ionized
Formula: C₁₈H₂₀FN₂O+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H19FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2685 kcal/mol

Physical Properties
Molecular Weight: 299.369 g/mol	logS: -3.51024	SlogP: 1.633	Reactive groups: 0

Topological Properties
Globularity: 0.0744711	Sterimol/B1: 3.58254	Sterimol/B2: 3.80993	Sterimol/B3: 3.83601
Sterimol/B4: 4.25893	Sterimol/L: 17.2052

Surface and Volume Properties
Accessible surface: 546.208	Positive charged surface: 348.129	Negative charged surface: 198.079	Volume: 302.625
Hydrophobic surface: 494.702	Hydrophilic surface: 51.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00059930
ASINEX-ZINC00029736