MMsINC Database Search


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MMsINC code: MMs02800711

Type: Neutral
Formula: C₂₄H₂₂FN₅O

SMILES:

Fc1cc2nnn(c2cc1)C1CCN(CC1)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C24H22FN5O/c25-18-10-11-23-22(16-18)27-28-30(23)19-12-14-29(15-13-19)24(31)26-21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-11,16,19H,12-15H2,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5622 kcal/mol

Physical Properties
Molecular Weight: 415.472 g/mol	logS: -6.05607	SlogP: 5.2019	Reactive groups: 0

Topological Properties
Globularity: 0.0518691	Sterimol/B1: 2.50163	Sterimol/B2: 3.51629	Sterimol/B3: 4.2101
Sterimol/B4: 9.1151	Sterimol/L: 19.1999

Surface and Volume Properties
Accessible surface: 665.319	Positive charged surface: 372.106	Negative charged surface: 289.563	Volume: 388
Hydrophobic surface: 587.069	Hydrophilic surface: 78.25

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.