MMsINC Database Search


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MMsINC code: MMs02654237

Type: Neutral
Formula: C₂₁H₂₀FN₃O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NC2CC2)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H20FN3O/c1-13-3-4-15(11-14(13)2)19-12-20(21(26)23-17-7-8-17)25(24-19)18-9-5-16(22)6-10-18/h3-6,9-12,17H,7-8H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7517 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -6.02822	SlogP: 4.18744	Reactive groups: 0

Topological Properties
Globularity: 0.0315262	Sterimol/B1: 3.00456	Sterimol/B2: 3.03998	Sterimol/B3: 4.38444
Sterimol/B4: 8.42356	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 634.066	Positive charged surface: 357.06	Negative charged surface: 277.006	Volume: 345.125
Hydrophobic surface: 541.881	Hydrophilic surface: 92.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.