MMsINC Database Search


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MMsINC code: MMs03153160

Type: Neutral
Formula: C₂₁H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)C(N1C=C(C=CC1=O)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H18FN3O3/c1-14-5-10-18(26)25(13-14)19(20(27)15-6-8-16(22)9-7-15)21(28)24-12-17-4-2-3-11-23-17/h2-11,13,19H,12H2,1H3,(H,24,28)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.84 kcal/mol

Physical Properties
Molecular Weight: 379.391 g/mol	logS: -3.83078	SlogP: 2.657	Reactive groups: 0

Topological Properties
Globularity: 0.128913	Sterimol/B1: 2.15957	Sterimol/B2: 2.66574	Sterimol/B3: 5.92475
Sterimol/B4: 9.11347	Sterimol/L: 16.0829

Surface and Volume Properties
Accessible surface: 632.153	Positive charged surface: 353.496	Negative charged surface: 278.657	Volume: 349.25
Hydrophobic surface: 543.194	Hydrophilic surface: 88.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.