MMsINC Database Search


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MMsINC code: MMs01790528

Type: Neutral
Formula: C₂₁H₁₈FN₃O

SMILES:

Fc1cc(ccc1)CCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C21H18FN3O/c1-13-20-17(16-7-2-3-8-18(16)25-20)12-19(24-13)21(26)23-10-9-14-5-4-6-15(22)11-14/h2-8,11-12,25H,9-10H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1543 kcal/mol

Physical Properties
Molecular Weight: 347.393 g/mol	logS: -5.00011	SlogP: 4.13609	Reactive groups: 0

Topological Properties
Globularity: 0.0263517	Sterimol/B1: 1.969	Sterimol/B2: 3.65131	Sterimol/B3: 3.83021
Sterimol/B4: 8.2194	Sterimol/L: 20.274

Surface and Volume Properties
Accessible surface: 627.318	Positive charged surface: 347.569	Negative charged surface: 267.78	Volume: 330.375
Hydrophobic surface: 551.179	Hydrophilic surface: 76.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.