MMsINC Database Search


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MMsINC code: MMs02654240

Type: Neutral
Formula: C₂₁H₂₀FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3732 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -5.71477	SlogP: 4.18744	Reactive groups: 0

Topological Properties
Globularity: 0.0939708	Sterimol/B1: 2.35149	Sterimol/B2: 3.74867	Sterimol/B3: 6.31579
Sterimol/B4: 6.33406	Sterimol/L: 16.0317

Surface and Volume Properties
Accessible surface: 593.33	Positive charged surface: 317.289	Negative charged surface: 276.042	Volume: 339.375
Hydrophobic surface: 500.597	Hydrophilic surface: 92.733

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.