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MMsINC code: MMs00943331

Type: Ionized
Formula: C₁₅H₂₀ClFN₃O₂+

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCC[NH+](C)C)ccc1F

InChI:

InChI=1/C15H19ClFN3O2/c1-19(2)6-5-18-15(22)10-7-14(21)20(9-10)11-3-4-13(17)12(16)8-11/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,22)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8669 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -2.34356	SlogP: 0.0927	Reactive groups: 0

Topological Properties
Globularity: 0.0197418	Sterimol/B1: 2.67619	Sterimol/B2: 3.11902	Sterimol/B3: 4.12041
Sterimol/B4: 5.12427	Sterimol/L: 18.6537

Surface and Volume Properties
Accessible surface: 582.104	Positive charged surface: 383.112	Negative charged surface: 198.992	Volume: 302.375
Hydrophobic surface: 443.413	Hydrophilic surface: 138.691

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

search links for this molecule:

Parent related molecule:

MMs00943330
CHEMDIV-ZINC04711872