MMsINC Database Search


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MMsINC code: MMs03448962

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(CC1)(CN)C

InChI:

InChI=1/C19H22FN3O3/c1-19(9-21)4-5-22(10-19)16-7-15-12(6-14(16)20)17(24)13(18(25)26)8-23(15)11-2-3-11/h6-8,11H,2-5,9-10,21H2,1H3,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.314 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -3.13888	SlogP: 2.1344	Reactive groups: 1

Topological Properties
Globularity: 0.0603257	Sterimol/B1: 2.56869	Sterimol/B2: 4.29801	Sterimol/B3: 4.66951
Sterimol/B4: 6.57369	Sterimol/L: 16.3559

Surface and Volume Properties
Accessible surface: 589.594	Positive charged surface: 390.7	Negative charged surface: 198.894	Volume: 333.625
Hydrophobic surface: 336.941	Hydrophilic surface: 252.653

Pharmacophoric Properties
Hydrogen bond donors: 3	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.