MMsINC Database Search


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MMsINC code: MMs01602070

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1ccc(cc1)C(NC(=O)C(n1nc(nn1)-c1ccc(cc1)C(C)C)C)C

InChI:

InChI=1/C21H24FN5O/c1-13(2)16-5-7-18(8-6-16)20-24-26-27(25-20)15(4)21(28)23-14(3)17-9-11-19(22)12-10-17/h5-15H,1-4H3,(H,23,28)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8314 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -6.30936	SlogP: 4.232	Reactive groups: 0

Topological Properties
Globularity: 0.0427939	Sterimol/B1: 2.87931	Sterimol/B2: 4.02262	Sterimol/B3: 5.03772
Sterimol/B4: 5.23455	Sterimol/L: 22.0237

Surface and Volume Properties
Accessible surface: 693.983	Positive charged surface: 395.36	Negative charged surface: 298.623	Volume: 373.75
Hydrophobic surface: 529.1	Hydrophilic surface: 164.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.