MMsINC Database Search


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MMsINC code: MMs00891657

Type: Neutral
Formula: C₂₁H₂₁FN₄O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CN1C(=O)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C21H21FN4O3/c1-23-17-8-4-2-6-15(17)20(28)26(21(23)29)14-19(27)25-12-10-24(11-13-25)18-9-5-3-7-16(18)22/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.365 kcal/mol

Physical Properties
Molecular Weight: 396.422 g/mol	logS: -3.95807	SlogP: 2.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0381673	Sterimol/B1: 2.32188	Sterimol/B2: 3.51366	Sterimol/B3: 3.76597
Sterimol/B4: 7.54089	Sterimol/L: 19.3118

Surface and Volume Properties
Accessible surface: 640.987	Positive charged surface: 413.018	Negative charged surface: 227.969	Volume: 360.625
Hydrophobic surface: 542.386	Hydrophilic surface: 98.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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.