MMsINC Database Search


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MMsINC code: MMs00107669

Type: Neutral
Formula: C₂₁H₁₇FN₂

SMILES:

Fc1ccc(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)cc1

InChI:

InChI=1/C21H17FN2/c1-2-24-20-6-4-3-5-18(20)19-13-15(7-12-21(19)24)14-23-17-10-8-16(22)9-11-17/h3-14H,2H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3861 kcal/mol

Physical Properties
Molecular Weight: 316.379 g/mol	logS: -5.9624	SlogP: 5.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0281895	Sterimol/B1: 2.04048	Sterimol/B2: 2.41046	Sterimol/B3: 4.10191
Sterimol/B4: 8.24949	Sterimol/L: 17.8488

Surface and Volume Properties
Accessible surface: 584.635	Positive charged surface: 318.618	Negative charged surface: 254.365	Volume: 319.625
Hydrophobic surface: 545.629	Hydrophilic surface: 39.006

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.