MMsINC Database Search


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MMsINC code: MMs01153085

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

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

InChI:

InChI=1/C22H24FN3O/c1-5-25(6-2)22(27)21-14-19(17-8-10-18(23)11-9-17)24-26(21)20-12-7-15(3)13-16(20)4/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.277 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -5.71082	SlogP: 4.77724	Reactive groups: 0

Topological Properties
Globularity: 0.0963258	Sterimol/B1: 2.73381	Sterimol/B2: 3.87145	Sterimol/B3: 5.16353
Sterimol/B4: 9.03684	Sterimol/L: 16.3104

Surface and Volume Properties
Accessible surface: 630.794	Positive charged surface: 380.114	Negative charged surface: 250.679	Volume: 363.875
Hydrophobic surface: 564.852	Hydrophilic surface: 65.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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.