MMsINC Database Search


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MMsINC code: MMs01070139

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCc2ccc(cc2)C)C)C)ccc1

InChI:

InChI=1/C23H21FN4O/c1-14-7-9-17(10-8-14)13-25-23(29)20-11-15(2)26-22-21(20)16(3)27-28(22)19-6-4-5-18(24)12-19/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7474 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -6.6741	SlogP: 4.68126	Reactive groups: 0

Topological Properties
Globularity: 0.0542088	Sterimol/B1: 2.56712	Sterimol/B2: 4.51885	Sterimol/B3: 4.962
Sterimol/B4: 6.57936	Sterimol/L: 20.4102

Surface and Volume Properties
Accessible surface: 685.893	Positive charged surface: 395.146	Negative charged surface: 285.521	Volume: 371.75
Hydrophobic surface: 637.857	Hydrophilic surface: 48.036

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.