MMsINC Database Search


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MMsINC code: MMs01185634

Type: Neutral
Formula: C₁₉H₂₃F₃N₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8208 kcal/mol

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

Topological Properties
Globularity: 0.138984	Sterimol/B1: 3.74063	Sterimol/B2: 5.18134	Sterimol/B3: 5.53933
Sterimol/B4: 5.99704	Sterimol/L: 16.8151

Surface and Volume Properties
Accessible surface: 606.572	Positive charged surface: 360.678	Negative charged surface: 245.894	Volume: 352
Hydrophobic surface: 399.948	Hydrophilic surface: 206.624

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.