MMsINC Database Search


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MMsINC code: MMs02610302

Type: Neutral
Formula: C₂₄H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC(C)c2ccccc2)c1)C

InChI:

InChI=1/C24H21FN4/c1-16(18-6-4-3-5-7-18)27-24-13-23(28-17(2)29-24)21-12-20(14-26-15-21)19-8-10-22(25)11-9-19/h3-16H,1-2H3,(H,27,28,29)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2076 kcal/mol

Physical Properties
Molecular Weight: 384.458 g/mol	logS: -6.34126	SlogP: 5.92172	Reactive groups: 0

Topological Properties
Globularity: 0.0271119	Sterimol/B1: 2.0314	Sterimol/B2: 3.19827	Sterimol/B3: 4.14737
Sterimol/B4: 8.93549	Sterimol/L: 20.8792

Surface and Volume Properties
Accessible surface: 679.106	Positive charged surface: 379.148	Negative charged surface: 283.745	Volume: 378.625
Hydrophobic surface: 590.7	Hydrophilic surface: 88.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.