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MMsINC code: MMs03059733

Type: Ionized
Formula: C₁₈H₂₁ClFN₂O+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(F)ccc1OC

InChI:

InChI=1/C18H20ClFN2O/c1-23-17-7-6-15(20)12-16(17)18(22-10-8-21-9-11-22)13-2-4-14(19)5-3-13/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)=84.9612 kcal/mol

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

Topological Properties
Globularity: 0.375326	Sterimol/B1: 2.5127	Sterimol/B2: 4.09448	Sterimol/B3: 7.61989
Sterimol/B4: 9.12673	Sterimol/L: 11.9719

Surface and Volume Properties
Accessible surface: 566.666	Positive charged surface: 368.755	Negative charged surface: 197.911	Volume: 320.125
Hydrophobic surface: 525.456	Hydrophilic surface: 41.21

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:

MMs03059732
PUBCHEM-ZINC03728210