MMsINC Database Search


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MMsINC code: MMs01218674

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1ccccc1CN(CC1ON=C(C1)c1ncccc1)C(=O)CC

InChI:

InChI=1/C19H20FN3O2/c1-2-19(24)23(12-14-7-3-4-8-16(14)20)13-15-11-18(22-25-15)17-9-5-6-10-21-17/h3-10,15H,2,11-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1506 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -3.18147	SlogP: 3.4189	Reactive groups: 0

Topological Properties
Globularity: 0.0648949	Sterimol/B1: 2.29951	Sterimol/B2: 3.67307	Sterimol/B3: 3.7582
Sterimol/B4: 9.82214	Sterimol/L: 17.6442

Surface and Volume Properties
Accessible surface: 601.688	Positive charged surface: 381.947	Negative charged surface: 219.741	Volume: 327.625
Hydrophobic surface: 504.201	Hydrophilic surface: 97.487

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.