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MMsINC code: MMs01438515

Type: Neutral
Formula: C₂₁H₂₆FN₃O₂

SMILES:

Fc1ccccc1CC(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C21H26FN3O2/c1-3-25(4-2)14-13-23-21(27)16-9-11-18(12-10-16)24-20(26)15-17-7-5-6-8-19(17)22/h5-12H,3-4,13-15H2,1-2H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6064 kcal/mol

Physical Properties
Molecular Weight: 371.456 g/mol	logS: -4.40976	SlogP: 3.07847	Reactive groups: 0

Topological Properties
Globularity: 0.033368	Sterimol/B1: 2.31384	Sterimol/B2: 3.57713	Sterimol/B3: 3.89283
Sterimol/B4: 6.04114	Sterimol/L: 21.436

Surface and Volume Properties
Accessible surface: 692.148	Positive charged surface: 446.429	Negative charged surface: 245.719	Volume: 368
Hydrophobic surface: 566.146	Hydrophilic surface: 126.002

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01438516
ENAMINE-ZINC03432513