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MMsINC code: MMs00956228

Type: Neutral
Formula: C₂₁H₂₇FN₄O₃

SMILES:

Fc1ccccc1N1CCN(CC1)CCNC(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C21H27FN4O3/c1-28-16-7-8-18(20(15-16)29-2)24-21(27)23-9-10-25-11-13-26(14-12-25)19-6-4-3-5-17(19)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.601 kcal/mol

Physical Properties
Molecular Weight: 402.47 g/mol	logS: -3.59241	SlogP: 2.7866	Reactive groups: 0

Topological Properties
Globularity: 0.0264231	Sterimol/B1: 1.969	Sterimol/B2: 3.2457	Sterimol/B3: 3.86874
Sterimol/B4: 8.70783	Sterimol/L: 21.9369

Surface and Volume Properties
Accessible surface: 705.35	Positive charged surface: 535.335	Negative charged surface: 170.015	Volume: 386.125
Hydrophobic surface: 616.769	Hydrophilic surface: 88.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00956229
CHEMDIV-ZINC04791564