MMsINC Database Search


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MMsINC code: MMs00381817

Type: Neutral
Formula: C₂₃H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1ccccc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C23H18FN3O2/c24-18-12-10-16(11-13-18)14-27(23(29)17-6-2-1-3-7-17)15-21-25-20-9-5-4-8-19(20)22(28)26-21/h1-13H,14-15H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6932 kcal/mol

Physical Properties
Molecular Weight: 387.414 g/mol	logS: -6.08881	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.171847	Sterimol/B1: 2.47046	Sterimol/B2: 4.41429	Sterimol/B3: 4.56122
Sterimol/B4: 9.2869	Sterimol/L: 16.3742

Surface and Volume Properties
Accessible surface: 629.023	Positive charged surface: 328.354	Negative charged surface: 300.669	Volume: 359.625
Hydrophobic surface: 529.734	Hydrophilic surface: 99.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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.