MMsINC Database Search


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MMsINC code: MMs01036617

Type: Neutral
Formula: C₁₉H₂₁FN₄O

SMILES:

Fc1ccc(NC(=O)CCc2c(c3c(nc2C)n(nc3C)C)C)cc1

InChI:

InChI=1/C19H21FN4O/c1-11-16(12(2)21-19-18(11)13(3)23-24(19)4)9-10-17(25)22-15-7-5-14(20)6-8-15/h5-8H,9-10H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8353 kcal/mol

Physical Properties
Molecular Weight: 340.402 g/mol	logS: -4.84959	SlogP: 3.96313	Reactive groups: 0

Topological Properties
Globularity: 0.0456285	Sterimol/B1: 2.75175	Sterimol/B2: 2.85075	Sterimol/B3: 3.88716
Sterimol/B4: 7.21749	Sterimol/L: 18.9007

Surface and Volume Properties
Accessible surface: 603.053	Positive charged surface: 382.056	Negative charged surface: 215.546	Volume: 327
Hydrophobic surface: 537.115	Hydrophilic surface: 65.938

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.