MMsINC Database Search


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MMsINC code: MMs02610292

Type: Neutral
Formula: C₂₄H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C24H21FN4/c1-17-28-23(14-24(29-17)27-12-11-18-5-3-2-4-6-18)21-13-20(15-26-16-21)19-7-9-22(25)10-8-19/h2-10,13-16H,11-12H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7398 kcal/mol

Physical Properties
Molecular Weight: 384.458 g/mol	logS: -6.07552	SlogP: 5.30769	Reactive groups: 0

Topological Properties
Globularity: 0.0237856	Sterimol/B1: 2.20967	Sterimol/B2: 3.61638	Sterimol/B3: 3.61925
Sterimol/B4: 9.87758	Sterimol/L: 19.9154

Surface and Volume Properties
Accessible surface: 693.451	Positive charged surface: 400.263	Negative charged surface: 276.975	Volume: 381
Hydrophobic surface: 609.729	Hydrophilic surface: 83.722

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: 1

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Ions/Tautomers related molecules: no related molecules available.