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MMsINC code: MMs01308842

Type: Neutral
Formula: C₂₃H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C23H24FN3O2/c24-18-8-6-17(7-9-18)22-16-20(19-4-1-2-5-21(19)26-22)23(28)25-10-3-11-27-12-14-29-15-13-27/h1-2,4-9,16H,3,10-15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.61 kcal/mol

Physical Properties
Molecular Weight: 393.462 g/mol	logS: -5.20085	SlogP: 3.493	Reactive groups: 0

Topological Properties
Globularity: 0.0168983	Sterimol/B1: 2.56209	Sterimol/B2: 3.17151	Sterimol/B3: 3.18149
Sterimol/B4: 11.9296	Sterimol/L: 18.1329

Surface and Volume Properties
Accessible surface: 687.531	Positive charged surface: 446.966	Negative charged surface: 229.494	Volume: 377.125
Hydrophobic surface: 620.623	Hydrophilic surface: 66.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01308843
ENAMINE-ZINC03214331