MMsINC Database Search


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MMsINC code: MMs00334299

Type: Ionized
Formula: C₂₂H₂₃ClFN₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1F)C[NH2+]Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4419 kcal/mol

Physical Properties
Molecular Weight: 401.889 g/mol	logS: -4.83589	SlogP: 4.9146	Reactive groups: 0

Topological Properties
Globularity: 0.0658502	Sterimol/B1: 2.5073	Sterimol/B2: 3.57972	Sterimol/B3: 4.85223
Sterimol/B4: 9.33139	Sterimol/L: 19.6538

Surface and Volume Properties
Accessible surface: 702.93	Positive charged surface: 439.559	Negative charged surface: 263.37	Volume: 384.75
Hydrophobic surface: 623.722	Hydrophilic surface: 79.208

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

search links for this molecule:

Parent related molecule:

MMs00334298
ASINEX-ZINC04413533