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MMsINC code: MMs01825788

Type: Neutral
Formula: C₂₁H₂₄FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(O)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C21H24FN3O/c1-15-21(18-4-2-3-5-19(18)23-15)20(26)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h2-9,20,23,26H,10-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.492 kcal/mol

Physical Properties
Molecular Weight: 353.441 g/mol	logS: -3.82265	SlogP: 3.56652	Reactive groups: 0

Topological Properties
Globularity: 0.0295648	Sterimol/B1: 2.14384	Sterimol/B2: 3.49	Sterimol/B3: 3.72135
Sterimol/B4: 8.16982	Sterimol/L: 19.0473

Surface and Volume Properties
Accessible surface: 605.558	Positive charged surface: 378.143	Negative charged surface: 223.435	Volume: 345.875
Hydrophobic surface: 531.504	Hydrophilic surface: 74.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01825789
IBS-ZINC02294221