MMsINC Database Search


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MMsINC code: MMs01194649

Type: Neutral
Formula: C₁₉H₂₅F₃N₄O₂

SMILES:

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

InChI:

InChI=1/C19H25F3N4O2/c1-14(2)24-18(27)26(9-10-28-3)13-17-23-7-8-25(17)12-15-5-4-6-16(11-15)19(20,21)22/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4943 kcal/mol

Physical Properties
Molecular Weight: 398.429 g/mol	logS: -3.2178	SlogP: 4.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0913427	Sterimol/B1: 3.88482	Sterimol/B2: 3.89552	Sterimol/B3: 5.3478
Sterimol/B4: 7.05603	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 637.758	Positive charged surface: 412.606	Negative charged surface: 225.152	Volume: 366.75
Hydrophobic surface: 449.68	Hydrophilic surface: 188.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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.