MMsINC Database Search


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MMsINC code: MMs00491960

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)\C=N\NC(=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C18H18FN3O2/c1-2-3-17(23)21-16-10-6-14(7-11-16)18(24)22-20-12-13-4-8-15(19)9-5-13/h4-12H,2-3H2,1H3,(H,21,23)(H,22,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4941 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.75957	SlogP: 3.3282	Reactive groups: 0

Topological Properties
Globularity: 0.00657275	Sterimol/B1: 2.76464	Sterimol/B2: 2.77047	Sterimol/B3: 2.92301
Sterimol/B4: 6.43459	Sterimol/L: 21.6747

Surface and Volume Properties
Accessible surface: 619.472	Positive charged surface: 368.629	Negative charged surface: 250.843	Volume: 312.75
Hydrophobic surface: 476.543	Hydrophilic surface: 142.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.