MMsINC Database Search


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MMsINC code: MMs00836335

Type: Ionized
Formula: C₁₉H₂₂FN₂O₂+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C19H21FN2O2/c1-24-18-7-2-4-15(12-18)14-21-8-10-22(11-9-21)19(23)16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5677 kcal/mol

Physical Properties
Molecular Weight: 329.395 g/mol	logS: -3.56062	SlogP: 1.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0883516	Sterimol/B1: 2.37869	Sterimol/B2: 3.07902	Sterimol/B3: 4.55225
Sterimol/B4: 8.35562	Sterimol/L: 15.5624

Surface and Volume Properties
Accessible surface: 593.038	Positive charged surface: 407.977	Negative charged surface: 185.061	Volume: 326.375
Hydrophobic surface: 530.414	Hydrophilic surface: 62.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00836334
CHEMDIV-ZINC00181924