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MMsINC code: MMs00897887

Type: Neutral
Formula: C₁₇H₂₁ClFN₃O₃

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCN2CCOCC2)ccc1F

InChI:

InChI=1/C17H21ClFN3O3/c18-14-10-13(1-2-15(14)19)22-11-12(9-16(22)23)17(24)20-3-4-21-5-7-25-8-6-21/h1-2,10,12H,3-9,11H2,(H,20,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.303 kcal/mol

Physical Properties
Molecular Weight: 369.824 g/mol	logS: -2.65943	SlogP: 1.2804	Reactive groups: 0

Topological Properties
Globularity: 0.0346521	Sterimol/B1: 3.19756	Sterimol/B2: 3.42215	Sterimol/B3: 3.81951
Sterimol/B4: 6.16606	Sterimol/L: 20.059

Surface and Volume Properties
Accessible surface: 615.295	Positive charged surface: 404.261	Negative charged surface: 211.035	Volume: 328.125
Hydrophobic surface: 525.869	Hydrophilic surface: 89.426

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

MMs00897888
CHEMDIV-ZINC02954391