MMsINC Database Search


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MMsINC code: MMs03153957

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3315 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.78975	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0403278	Sterimol/B1: 2.6138	Sterimol/B2: 3.35937	Sterimol/B3: 3.96389
Sterimol/B4: 5.84969	Sterimol/L: 19.5154

Surface and Volume Properties
Accessible surface: 572.95	Positive charged surface: 385.956	Negative charged surface: 186.994	Volume: 302.375
Hydrophobic surface: 522.826	Hydrophilic surface: 50.124

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