MMsINC Database Search


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MMsINC code: MMs00805381

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N(Cc1onc(n1)-c1ccc(cc1)C)C(C)C

InChI:

InChI=1/C20H20FN3O2/c1-13(2)24(20(25)16-5-4-6-17(21)11-16)12-18-22-19(23-26-18)15-9-7-14(3)8-10-15/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=276.702 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -6.41509	SlogP: 4.50132	Reactive groups: 0

Topological Properties
Globularity: 0.0481434	Sterimol/B1: 3.29906	Sterimol/B2: 4.276	Sterimol/B3: 4.49139
Sterimol/B4: 5.53732	Sterimol/L: 18.161

Surface and Volume Properties
Accessible surface: 603.109	Positive charged surface: 332.631	Negative charged surface: 270.478	Volume: 330.125
Hydrophobic surface: 492.857	Hydrophilic surface: 110.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.