MMsINC Database Search


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MMsINC code: MMs01787307

Type: Neutral
Formula: C₂₁H₁₈FN₃O₃

SMILES:

Fc1ccccc1N1C(=O)C2(N(CCc3c2[nH]c2c3cc(OC)cc2)C1=O)C

InChI:

InChI=1/C21H18FN3O3/c1-21-18-13(14-11-12(28-2)7-8-16(14)23-18)9-10-24(21)20(27)25(19(21)26)17-6-4-3-5-15(17)22/h3-8,11,23H,9-10H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2714 kcal/mol

Physical Properties
Molecular Weight: 379.391 g/mol	logS: -4.81952	SlogP: 3.86717	Reactive groups: 0

Topological Properties
Globularity: 0.111238	Sterimol/B1: 2.42029	Sterimol/B2: 2.81146	Sterimol/B3: 5.88596
Sterimol/B4: 7.05364	Sterimol/L: 18.0441

Surface and Volume Properties
Accessible surface: 596.651	Positive charged surface: 362.004	Negative charged surface: 229.233	Volume: 340.375
Hydrophobic surface: 497.906	Hydrophilic surface: 98.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.