MMsINC Database Search


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MMsINC code: MMs00666100

Type: Neutral
Formula: C₂₁H₂₀FN₅O₂

SMILES:

Fc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCc1ccccc1

InChI:

InChI=1/C21H20FN5O2/c1-25-17-18(24-20(25)23-12-14-8-4-3-5-9-14)26(2)21(29)27(19(17)28)13-15-10-6-7-11-16(15)22/h3-11H,12-13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4113 kcal/mol

Physical Properties
Molecular Weight: 393.422 g/mol	logS: -4.91731	SlogP: 4.2755	Reactive groups: 0

Topological Properties
Globularity: 0.0758459	Sterimol/B1: 2.55546	Sterimol/B2: 2.59025	Sterimol/B3: 5.45337
Sterimol/B4: 7.81443	Sterimol/L: 18.6741

Surface and Volume Properties
Accessible surface: 652.158	Positive charged surface: 443.185	Negative charged surface: 208.973	Volume: 362.25
Hydrophobic surface: 558.433	Hydrophilic surface: 93.725

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.