MMsINC Database Search


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MMsINC code: MMs00108066

Type: Neutral
Formula: C₂₀H₂₃FN₂O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C20H23FN2O/c1-2-16-7-9-17(10-8-16)15-22-11-13-23(14-12-22)20(24)18-5-3-4-6-19(18)21/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4779 kcal/mol

Physical Properties
Molecular Weight: 326.415 g/mol	logS: -4.52377	SlogP: 3.61247	Reactive groups: 0

Topological Properties
Globularity: 0.0490687	Sterimol/B1: 3.54346	Sterimol/B2: 3.64623	Sterimol/B3: 4.00837
Sterimol/B4: 4.11459	Sterimol/L: 19.3417

Surface and Volume Properties
Accessible surface: 594.313	Positive charged surface: 389.948	Negative charged surface: 204.365	Volume: 328
Hydrophobic surface: 532.703	Hydrophilic surface: 61.61

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

MMs00108067
ASINEX-ZINC00283517