MMsINC Database Search


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MMsINC code: MMs00885300

Type: Neutral
Formula: C₂₇H₂₃FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2ccc(cc2)C(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C27H23FN4/c1-18(2)19-8-12-22(13-9-19)31-26-25-24(20-6-4-3-5-7-20)16-32(27(25)30-17-29-26)23-14-10-21(28)11-15-23/h3-18H,1-2H3,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.593 kcal/mol

Physical Properties
Molecular Weight: 422.507 g/mol	logS: -9.68987	SlogP: 7.0936	Reactive groups: 0

Topological Properties
Globularity: 0.0459204	Sterimol/B1: 2.09208	Sterimol/B2: 4.28492	Sterimol/B3: 4.53793
Sterimol/B4: 8.46928	Sterimol/L: 19.3404

Surface and Volume Properties
Accessible surface: 717.643	Positive charged surface: 426.126	Negative charged surface: 286.326	Volume: 414.5
Hydrophobic surface: 619.497	Hydrophilic surface: 98.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.