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MMsINC code: MMs03042286

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1c2[nH]c(-c3c4c(nccc4)c(OCC)cc3)c(c2ccc1)CCCCN

InChI:

InChI=1/C23H24FN3O/c1-2-28-20-12-11-18(17-9-6-14-26-23(17)20)21-15(7-3-4-13-25)16-8-5-10-19(24)22(16)27-21/h5-6,8-12,14,27H,2-4,7,13,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0041 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -5.461	SlogP: 5.20227	Reactive groups: 0

Topological Properties
Globularity: 0.20514	Sterimol/B1: 2.77492	Sterimol/B2: 5.7014	Sterimol/B3: 6.93054
Sterimol/B4: 7.88746	Sterimol/L: 16.8494

Surface and Volume Properties
Accessible surface: 670.299	Positive charged surface: 461.67	Negative charged surface: 201.355	Volume: 372.875
Hydrophobic surface: 535.469	Hydrophilic surface: 134.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03042287
PUBCHEM-ZINC03687785