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MMsINC code: MMs03060639

Type: Ionized
Formula: C₁₈H₂₁ClFN₂O+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(F)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6756 kcal/mol

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

Topological Properties
Globularity: 0.162494	Sterimol/B1: 3.6823	Sterimol/B2: 4.31146	Sterimol/B3: 5.30686
Sterimol/B4: 8.46621	Sterimol/L: 14.8355

Surface and Volume Properties
Accessible surface: 576.753	Positive charged surface: 379.068	Negative charged surface: 197.685	Volume: 321.5
Hydrophobic surface: 527.218	Hydrophilic surface: 49.535

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:

MMs03060638
PUBCHEM-ZINC03730270