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MMsINC code: MMs03884046

Type: Ionized
Formula: C₂₂H₂₃ClFN₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1F)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H22ClFN2O2/c1-2-27-21-12-16(13-25-14-18-8-5-6-10-26-18)11-19(23)22(21)28-15-17-7-3-4-9-20(17)24/h3-12,25H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0045 kcal/mol

Physical Properties
Molecular Weight: 401.889 g/mol	logS: -4.98881	SlogP: 4.9146	Reactive groups: 0

Topological Properties
Globularity: 0.0562568	Sterimol/B1: 2.32015	Sterimol/B2: 2.42861	Sterimol/B3: 5.14059
Sterimol/B4: 8.83437	Sterimol/L: 20.0205

Surface and Volume Properties
Accessible surface: 704.295	Positive charged surface: 435.787	Negative charged surface: 268.508	Volume: 384
Hydrophobic surface: 643.106	Hydrophilic surface: 61.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03884045
PUBCHEM-ZINC06870235