MMsINC Database Search


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MMsINC code: MMs00263402

Type: Neutral
Formula: C₂₃H₁₈FN

SMILES:

Fc1ccc(cc1)-c1nc2c(c3c1CCCC3)c1c(cc2)cccc1

InChI:

InChI=1/C23H18FN/c24-17-12-9-16(10-13-17)23-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)11-14-21(22)25-23/h1-2,5-6,9-14H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.361 kcal/mol

Physical Properties
Molecular Weight: 327.402 g/mol	logS: -8.10425	SlogP: 6.07284	Reactive groups: 0

Topological Properties
Globularity: 0.0420834	Sterimol/B1: 2.90882	Sterimol/B2: 3.05454	Sterimol/B3: 4.83047
Sterimol/B4: 6.08404	Sterimol/L: 16.6006

Surface and Volume Properties
Accessible surface: 546.351	Positive charged surface: 300.436	Negative charged surface: 229.371	Volume: 320
Hydrophobic surface: 530.414	Hydrophilic surface: 15.937

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: 0

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Ions/Tautomers related molecules: no related molecules available.