MMsINC Database Search


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MMsINC code: MMs01141679

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C23H24FN3O/c1-16-10-11-21(17(2)14-16)27-22(23(28)26-12-6-3-7-13-26)15-20(25-27)18-8-4-5-9-19(18)24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.316 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -5.81055	SlogP: 4.92134	Reactive groups: 0

Topological Properties
Globularity: 0.0808574	Sterimol/B1: 2.74521	Sterimol/B2: 3.0937	Sterimol/B3: 4.11954
Sterimol/B4: 10.1183	Sterimol/L: 16.0718

Surface and Volume Properties
Accessible surface: 633.911	Positive charged surface: 401.293	Negative charged surface: 232.617	Volume: 367.125
Hydrophobic surface: 601.155	Hydrophilic surface: 32.756

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.