MMsINC Database Search


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MMsINC code: MMs00122695

Type: Neutral
Formula: C₁₉H₂₃FN₂

SMILES:

Fc1cc(ccc1)CN1CCN(CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H23FN2/c1-16-5-7-17(8-6-16)14-21-9-11-22(12-10-21)15-18-3-2-4-19(20)13-18/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6436 kcal/mol

Physical Properties
Molecular Weight: 298.405 g/mol	logS: -3.83986	SlogP: 3.98472	Reactive groups: 0

Topological Properties
Globularity: 0.0766111	Sterimol/B1: 3.1022	Sterimol/B2: 3.14754	Sterimol/B3: 4.00221
Sterimol/B4: 7.26377	Sterimol/L: 16.2232

Surface and Volume Properties
Accessible surface: 571.081	Positive charged surface: 380.405	Negative charged surface: 190.675	Volume: 309.125
Hydrophobic surface: 556.961	Hydrophilic surface: 14.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00122696
ASINEX-ZINC00351176