MMsINC Database Search


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MMsINC code: MMs03120547

Type: Neutral
Formula: C₂₁H₂₀FN₅O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NCc1ccncc1

InChI:

InChI=1/C21H20FN5O2/c22-18-3-1-17(2-4-18)15-27(21(29)19-14-24-10-11-25-19)12-7-20(28)26-13-16-5-8-23-9-6-16/h1-6,8-11,14H,7,12-13,15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.699 kcal/mol

Physical Properties
Molecular Weight: 393.422 g/mol	logS: -1.68879	SlogP: 2.8924	Reactive groups: 0

Topological Properties
Globularity: 0.0620866	Sterimol/B1: 3.03521	Sterimol/B2: 4.18423	Sterimol/B3: 4.22929
Sterimol/B4: 7.35654	Sterimol/L: 18.4271

Surface and Volume Properties
Accessible surface: 656.721	Positive charged surface: 456.124	Negative charged surface: 200.597	Volume: 367.5
Hydrophobic surface: 546.812	Hydrophilic surface: 109.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.