MMsINC Database Search


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MMsINC code: MMs00422747

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NCCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C17H18FN3O2/c1-12-6-7-14(11-21-12)17(23)20-9-3-8-19-16(22)13-4-2-5-15(18)10-13/h2,4-7,10-11H,3,8-9H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3696 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -3.02348	SlogP: 2.07902	Reactive groups: 0

Topological Properties
Globularity: 0.00550246	Sterimol/B1: 2.37711	Sterimol/B2: 2.5122	Sterimol/B3: 3.10822
Sterimol/B4: 6.16015	Sterimol/L: 20.386

Surface and Volume Properties
Accessible surface: 600.972	Positive charged surface: 369.672	Negative charged surface: 231.3	Volume: 300.75
Hydrophobic surface: 500.156	Hydrophilic surface: 100.816

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.