MMsINC Database Search


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MMsINC code: MMs03137824

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C22H24FN3O/c1-5-16(4)24-22(27)21-13-19(17-7-9-18(23)10-8-17)25-26(21)20-11-6-14(2)12-15(20)3/h6-13,16H,5H2,1-4H3,(H,24,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9749 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -6.01858	SlogP: 4.82354	Reactive groups: 0

Topological Properties
Globularity: 0.103701	Sterimol/B1: 2.1029	Sterimol/B2: 3.91222	Sterimol/B3: 6.0919
Sterimol/B4: 7.00155	Sterimol/L: 16.1956

Surface and Volume Properties
Accessible surface: 615.16	Positive charged surface: 355.048	Negative charged surface: 260.112	Volume: 366.5
Hydrophobic surface: 536.208	Hydrophilic surface: 78.952

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

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.