MMsINC Database Search


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MMsINC code: MMs01184991

Type: Neutral
Formula: C₁₉H₂₅F₃N₄O

SMILES:

FC(F)(F)c1ccccc1Cn1ccnc1CN(C(C)C)C(=O)NC(C)C

InChI:

InChI=1/C19H25F3N4O/c1-13(2)24-18(27)26(14(3)4)12-17-23-9-10-25(17)11-15-7-5-6-8-16(15)19(20,21)22/h5-10,13-14H,11-12H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8089 kcal/mol

Physical Properties
Molecular Weight: 382.43 g/mol	logS: -3.72958	SlogP: 5.1229	Reactive groups: 0

Topological Properties
Globularity: 0.146303	Sterimol/B1: 2.86631	Sterimol/B2: 4.03837	Sterimol/B3: 4.11771
Sterimol/B4: 7.99659	Sterimol/L: 14.3998

Surface and Volume Properties
Accessible surface: 602.898	Positive charged surface: 361.374	Negative charged surface: 241.524	Volume: 357.375
Hydrophobic surface: 404.63	Hydrophilic surface: 198.268

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.