MMsINC Database Search


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MMsINC code: MMs00422745

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1ccccc1C(=O)NCCCNC(=O)c1ccc(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7643 kcal/mol

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

Topological Properties
Globularity: 0.00549849	Sterimol/B1: 2.37882	Sterimol/B2: 2.51225	Sterimol/B3: 2.87131
Sterimol/B4: 6.14528	Sterimol/L: 20.3937

Surface and Volume Properties
Accessible surface: 598.635	Positive charged surface: 375.74	Negative charged surface: 222.895	Volume: 298.75
Hydrophobic surface: 500.338	Hydrophilic surface: 98.297

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.