MMsINC Database Search


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MMsINC code: MMs00488398

Type: Tautomer
Formula: C₂₃H₂₃FN₂

SMILES:

Fc1ccccc1C1N(CCN1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H23FN2/c24-22-14-8-7-13-21(22)23-25(17-19-9-3-1-4-10-19)15-16-26(23)18-20-11-5-2-6-12-20/h1-14,23H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2192 kcal/mol

Physical Properties
Molecular Weight: 346.449 g/mol	logS: -5.01457	SlogP: 5.4706	Reactive groups: 0

Topological Properties
Globularity: 0.113935	Sterimol/B1: 2.5418	Sterimol/B2: 3.4767	Sterimol/B3: 4.23231
Sterimol/B4: 8.95512	Sterimol/L: 16.2304

Surface and Volume Properties
Accessible surface: 606.652	Positive charged surface: 362.049	Negative charged surface: 244.603	Volume: 355.125
Hydrophobic surface: 594.789	Hydrophilic surface: 11.863

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00488397
CHEMBLOCK-ZINC00049388