MMsINC Database Search


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MMsINC code: MMs01749450

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(CCC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3O/c1-2-5-16(17-20-14-6-3-4-7-15(14)21-17)22-18(23)12-8-10-13(19)11-9-12/h3-4,6-11,16H,2,5H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9468 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.88961	SlogP: 4.0687	Reactive groups: 0

Topological Properties
Globularity: 0.0507054	Sterimol/B1: 2.15709	Sterimol/B2: 2.52775	Sterimol/B3: 4.22319
Sterimol/B4: 9.21695	Sterimol/L: 16.3232

Surface and Volume Properties
Accessible surface: 574.078	Positive charged surface: 327.895	Negative charged surface: 246.183	Volume: 296.875
Hydrophobic surface: 493.065	Hydrophilic surface: 81.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.