MMsINC Database Search


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MMsINC code: MMs01219186

Type: Neutral
Formula: C₂₀H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CN(CC1ON=C(C1)c1ncccc1)C(=O)C(C)C

InChI:

InChI=1/C20H22FN3O2/c1-14(2)20(25)24(12-15-6-8-16(21)9-7-15)13-17-11-19(23-26-17)18-5-3-4-10-22-18/h3-10,14,17H,11-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7777 kcal/mol

Physical Properties
Molecular Weight: 355.413 g/mol	logS: -3.38324	SlogP: 3.6649	Reactive groups: 0

Topological Properties
Globularity: 0.0687016	Sterimol/B1: 2.19086	Sterimol/B2: 3.78278	Sterimol/B3: 5.69747
Sterimol/B4: 7.3732	Sterimol/L: 18.0645

Surface and Volume Properties
Accessible surface: 624.351	Positive charged surface: 383.642	Negative charged surface: 240.709	Volume: 345.125
Hydrophobic surface: 512.809	Hydrophilic surface: 111.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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.