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MMsINC code: MMs03058347

Type: Ionized
Formula: C₁₈H₂₂ClFN₂O+2

SMILES:

Clc1cc(C([NH+]2CC[NH2+]CC2)c2ccccc2F)c(OC)cc1

InChI:

InChI=1/C18H20ClFN2O/c1-23-17-7-6-13(19)12-15(17)18(22-10-8-21-9-11-22)14-4-2-3-5-16(14)20/h2-7,12,18,21H,8-11H2,1H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.849 kcal/mol

Physical Properties
Molecular Weight: 336.838 g/mol	logS: -3.97088	SlogP: 1.1345	Reactive groups: 0

Topological Properties
Globularity: 0.350816	Sterimol/B1: 2.44731	Sterimol/B2: 3.6335	Sterimol/B3: 7.82126
Sterimol/B4: 8.38675	Sterimol/L: 12.181

Surface and Volume Properties
Accessible surface: 570.357	Positive charged surface: 388.704	Negative charged surface: 181.653	Volume: 322.75
Hydrophobic surface: 501.24	Hydrophilic surface: 69.117

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

MMs03058346
PUBCHEM-ZINC03726219