MMsINC Database Search


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MMsINC code: MMs03058345

Type: Ionized
Formula: C₁₈H₂₁ClFN₂O+

SMILES:

Clc1cc(C([NH+]2CCNCC2)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+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8905 kcal/mol

Physical Properties
Molecular Weight: 335.83 g/mol	logS: -3.99527	SlogP: 2.1607	Reactive groups: 0

Topological Properties
Globularity: 0.399657	Sterimol/B1: 2.52221	Sterimol/B2: 4.44572	Sterimol/B3: 7.89022
Sterimol/B4: 8.63281	Sterimol/L: 11.9427

Surface and Volume Properties
Accessible surface: 562.581	Positive charged surface: 371.772	Negative charged surface: 190.809	Volume: 322.875
Hydrophobic surface: 521.661	Hydrophilic surface: 40.92

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

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Parent related molecule:

MMs03058344
PUBCHEM-ZINC03726218