MMsINC Database Search


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MMsINC code: MMs02654295

Type: Neutral
Formula: C₁₉H₂₁FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCC(C)C)-c2n(ccc2)C)cc1

InChI:

InChI=1/C19H21FN4O/c1-13(2)12-21-19(25)18-11-16(17-5-4-10-23(17)3)22-24(18)15-8-6-14(20)7-9-15/h4-11,13H,12H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3437 kcal/mol

Physical Properties
Molecular Weight: 340.402 g/mol	logS: -3.56478	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.053757	Sterimol/B1: 2.66283	Sterimol/B2: 3.83822	Sterimol/B3: 4.81969
Sterimol/B4: 9.62392	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 623.745	Positive charged surface: 374.249	Negative charged surface: 249.496	Volume: 330.375
Hydrophobic surface: 512.876	Hydrophilic surface: 110.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.