MMsINC Database Search


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MMsINC code: MMs01206660

Type: Neutral
Formula: C₁₈H₁₈FN₃

SMILES:

Fc1ccc(cc1)-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3/c1-3-12(2)20-18-15-6-4-5-7-16(15)21-17(22-18)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0611 kcal/mol

Physical Properties
Molecular Weight: 295.361 g/mol	logS: -6.07897	SlogP: 4.6463	Reactive groups: 0

Topological Properties
Globularity: 0.0891935	Sterimol/B1: 2.06702	Sterimol/B2: 2.92151	Sterimol/B3: 5.53614
Sterimol/B4: 9.20701	Sterimol/L: 13.7071

Surface and Volume Properties
Accessible surface: 550.631	Positive charged surface: 312.966	Negative charged surface: 226.246	Volume: 293.25
Hydrophobic surface: 477.448	Hydrophilic surface: 73.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.