MMsINC Database Search


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MMsINC code: MMs01249429

Type: Neutral
Formula: C₂₂H₂₀FN₅O

SMILES:

Fc1ccccc1CCn1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3

InChI:

InChI=1/C22H20FN5O/c1-2-12-25-22(29)18-19-21(27-17-10-6-5-9-16(17)26-19)28(20(18)24)13-11-14-7-3-4-8-15(14)23/h2-10H,1,11-13,24H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6935 kcal/mol

Physical Properties
Molecular Weight: 389.434 g/mol	logS: -5.34526	SlogP: 3.73067	Reactive groups: 0

Topological Properties
Globularity: 0.0608268	Sterimol/B1: 2.40355	Sterimol/B2: 2.44706	Sterimol/B3: 5.55798
Sterimol/B4: 10.8975	Sterimol/L: 17.8328

Surface and Volume Properties
Accessible surface: 682.337	Positive charged surface: 393.228	Negative charged surface: 289.109	Volume: 371.125
Hydrophobic surface: 499.841	Hydrophilic surface: 182.496

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: no related molecules available.