MMsINC Database Search


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MMsINC code: MMs02763643

Type: Neutral
Formula: C₂₄H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CCNC(=O)c1cc(nc2c1cc(cc2)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.503 kcal/mol

Physical Properties
Molecular Weight: 385.442 g/mol	logS: -5.82366	SlogP: 4.71679	Reactive groups: 0

Topological Properties
Globularity: 0.0317712	Sterimol/B1: 2.07243	Sterimol/B2: 3.59414	Sterimol/B3: 3.68296
Sterimol/B4: 12.9026	Sterimol/L: 18.19

Surface and Volume Properties
Accessible surface: 679.539	Positive charged surface: 395.514	Negative charged surface: 278.714	Volume: 372.375
Hydrophobic surface: 613.613	Hydrophilic surface: 65.926

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.