MMsINC Database Search


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MMsINC code: MMs02626078

Type: Neutral
Formula: C₁₇H₁₈FN₃

SMILES:

Fc1cnccc1N(n1cc(c2c1cccc2)C)CCC

InChI:

InChI=1/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5988 kcal/mol

Physical Properties
Molecular Weight: 283.35 g/mol	logS: -2.89181	SlogP: 4.16352	Reactive groups: 0

Topological Properties
Globularity: 0.348438	Sterimol/B1: 2.33302	Sterimol/B2: 2.34837	Sterimol/B3: 6.3761
Sterimol/B4: 8.58254	Sterimol/L: 11.7901

Surface and Volume Properties
Accessible surface: 523.997	Positive charged surface: 342.495	Negative charged surface: 175.35	Volume: 286.875
Hydrophobic surface: 472.536	Hydrophilic surface: 51.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.