MMsINC Database Search


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MMsINC code: MMs01184769

Type: Neutral
Formula: C₁₉H₂₃F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC=C)C(=O)NC(C)C

InChI:

InChI=1/C19H23F3N4O/c1-4-9-26(18(27)24-14(2)3)13-17-23-8-10-25(17)12-15-6-5-7-16(11-15)19(20,21)22/h4-8,10-11,14H,1,9,12-13H2,2-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0096 kcal/mol

Physical Properties
Molecular Weight: 380.414 g/mol	logS: -3.57139	SlogP: 4.9005	Reactive groups: 0

Topological Properties
Globularity: 0.109173	Sterimol/B1: 3.96219	Sterimol/B2: 4.36547	Sterimol/B3: 4.54628
Sterimol/B4: 7.02023	Sterimol/L: 16.5131

Surface and Volume Properties
Accessible surface: 623.677	Positive charged surface: 353.543	Negative charged surface: 270.134	Volume: 354.375
Hydrophobic surface: 382.565	Hydrophilic surface: 241.112

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.