MMsINC Database Search


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MMsINC code: MMs01697599

Type: Neutral
Formula: C₂₁H₂₁F₃N₄O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C21H21F3N4O/c1-14-11-19(17-12-16(29-2)4-5-18(17)26-14)27-7-9-28(10-8-27)20-6-3-15(13-25-20)21(22,23)24/h3-6,11-13H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.911 kcal/mol

Physical Properties
Molecular Weight: 402.42 g/mol	logS: -4.24486	SlogP: 4.60372	Reactive groups: 0

Topological Properties
Globularity: 0.0553902	Sterimol/B1: 2.02909	Sterimol/B2: 3.47883	Sterimol/B3: 3.67769
Sterimol/B4: 11.0886	Sterimol/L: 17.767

Surface and Volume Properties
Accessible surface: 647.448	Positive charged surface: 413.064	Negative charged surface: 230.49	Volume: 360.375
Hydrophobic surface: 486.33	Hydrophilic surface: 161.118

Pharmacophoric Properties
Hydrogen bond donors: 0	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.