MMsINC Database Search


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MMsINC code: MMs00239953

Type: Neutral
Formula: C₂₂H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nn2c(N=C(C=C2N2CCCC2)c2ccccc2)c1

InChI:

InChI=1/C22H19FN4/c23-18-10-8-17(9-11-18)20-14-21-24-19(16-6-2-1-3-7-16)15-22(27(21)25-20)26-12-4-5-13-26/h1-3,6-11,14-15H,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.392 kcal/mol

Physical Properties
Molecular Weight: 358.42 g/mol	logS: -6.16633	SlogP: 4.7178	Reactive groups: 0

Topological Properties
Globularity: 0.0108094	Sterimol/B1: 2.66094	Sterimol/B2: 3.00673	Sterimol/B3: 3.43272
Sterimol/B4: 9.30769	Sterimol/L: 17.9992

Surface and Volume Properties
Accessible surface: 624.541	Positive charged surface: 358.122	Negative charged surface: 266.418	Volume: 347
Hydrophobic surface: 590.138	Hydrophilic surface: 34.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.