MMsINC Database Search


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MMsINC code: MMs00838437

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C20H20FN3O/c1-14(2)13-24-18-6-4-3-5-17(18)23-19(24)11-12-22-20(25)15-7-9-16(21)10-8-15/h3-10H,1,11-13H2,2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5212 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.31407	SlogP: 3.99037	Reactive groups: 0

Topological Properties
Globularity: 0.0648089	Sterimol/B1: 2.15015	Sterimol/B2: 3.48264	Sterimol/B3: 3.9503
Sterimol/B4: 7.8657	Sterimol/L: 18.4184

Surface and Volume Properties
Accessible surface: 591.921	Positive charged surface: 335.495	Negative charged surface: 256.425	Volume: 330.625
Hydrophobic surface: 498.485	Hydrophilic surface: 93.436

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.