MMsINC Database Search


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MMsINC code: MMs02764407

Type: Neutral
Formula: C₂₄H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CCNC(=O)c1cc(nc2c1cc(cc2)C)-c1cccnc1

InChI:

InChI=1/C24H20FN3O/c1-16-4-9-22-20(13-16)21(14-23(28-22)18-3-2-11-26-15-18)24(29)27-12-10-17-5-7-19(25)8-6-17/h2-9,11,13-15H,10,12H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.621 kcal/mol

Physical Properties
Molecular Weight: 385.442 g/mol	logS: -5.85486	SlogP: 4.71679	Reactive groups: 0

Topological Properties
Globularity: 0.0319087	Sterimol/B1: 2.06195	Sterimol/B2: 3.5941	Sterimol/B3: 3.68287
Sterimol/B4: 12.9449	Sterimol/L: 18.0873

Surface and Volume Properties
Accessible surface: 676.495	Positive charged surface: 395.669	Negative charged surface: 269.924	Volume: 373.75
Hydrophobic surface: 607.899	Hydrophilic surface: 68.596

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.