MMsINC Database Search


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MMsINC code: MMs01155156

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccccc1C(CC(=O)N1CCC(CC1)C)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C22H24FN3O/c1-16-9-12-25(13-10-16)22(27)14-18(17-6-2-3-7-19(17)23)20-15-24-21-8-4-5-11-26(20)21/h2-8,11,15-16,18H,9-10,12-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2856 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -3.95898	SlogP: 4.3002	Reactive groups: 0

Topological Properties
Globularity: 0.122316	Sterimol/B1: 3.57559	Sterimol/B2: 3.65914	Sterimol/B3: 4.82098
Sterimol/B4: 6.9636	Sterimol/L: 17.4386

Surface and Volume Properties
Accessible surface: 618.802	Positive charged surface: 403.338	Negative charged surface: 215.464	Volume: 359.25
Hydrophobic surface: 560.868	Hydrophilic surface: 57.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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.