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MMsINC code: MMs00974464

Type: Neutral
Formula: C₂₁H₁₉F₃N₄O

SMILES:

Fc1ccc(F)cc1NC(=O)c1cnn(c1C1CCNCC1)-c1ccc(F)cc1

InChI:

InChI=1/C21H19F3N4O/c22-14-1-4-16(5-2-14)28-20(13-7-9-25-10-8-13)17(12-26-28)21(29)27-19-11-15(23)3-6-18(19)24/h1-6,11-13,25H,7-10H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.926 kcal/mol

Physical Properties
Molecular Weight: 400.404 g/mol	logS: -4.77555	SlogP: 4.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0685752	Sterimol/B1: 2.88046	Sterimol/B2: 3.51709	Sterimol/B3: 3.96721
Sterimol/B4: 7.81248	Sterimol/L: 17.8226

Surface and Volume Properties
Accessible surface: 618.704	Positive charged surface: 362.657	Negative charged surface: 256.047	Volume: 352.25
Hydrophobic surface: 555.856	Hydrophilic surface: 62.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00974465
CHEMDIV-ZINC04961487