MMsINC Database Search


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MMsINC code: MMs00247412

Type: Neutral
Formula: C₂₃H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(=Nc2c(cc(NC(=O)C3CCCCC3)cc2)C1=O)C

InChI:

InChI=1/C23H24FN3O2/c1-15-25-21-12-11-19(26-22(28)17-5-3-2-4-6-17)13-20(21)23(29)27(15)14-16-7-9-18(24)10-8-16/h7-13,17H,2-6,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.402 kcal/mol

Physical Properties
Molecular Weight: 393.462 g/mol	logS: -6.21231	SlogP: 5.3168	Reactive groups: 0

Topological Properties
Globularity: 0.039976	Sterimol/B1: 2.36723	Sterimol/B2: 3.09024	Sterimol/B3: 4.21027
Sterimol/B4: 8.13592	Sterimol/L: 19.1722

Surface and Volume Properties
Accessible surface: 655.142	Positive charged surface: 412.643	Negative charged surface: 242.5	Volume: 374.25
Hydrophobic surface: 572.957	Hydrophilic surface: 82.185

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.