MMsINC Database Search


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MMsINC code: MMs03303394

Type: Neutral
Formula: C₂₂H₁₇FN₂

SMILES:

Fc1ccc(cc1)\C=C\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H17FN2/c23-19-13-10-17(11-14-19)12-15-22-24-20-8-4-5-9-21(20)25(22)16-18-6-2-1-3-7-18/h1-15H,16H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4153 kcal/mol

Physical Properties
Molecular Weight: 328.39 g/mol	logS: -5.84057	SlogP: 5.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0666024	Sterimol/B1: 2.18413	Sterimol/B2: 2.30002	Sterimol/B3: 4.9438
Sterimol/B4: 9.71405	Sterimol/L: 16.1363

Surface and Volume Properties
Accessible surface: 583.7	Positive charged surface: 294.807	Negative charged surface: 288.893	Volume: 327.875
Hydrophobic surface: 554.098	Hydrophilic surface: 29.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.