MMsINC Database Search


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MMsINC code: MMs02622120

Type: Ionized
Formula: C₂₃H₂₄ClN₂O₄+

SMILES:

Clc1ccc(cc1)C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C23H23ClN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,28H,10-15H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.029 kcal/mol

Physical Properties
Molecular Weight: 427.908 g/mol	logS: -4.76187	SlogP: 1.9289	Reactive groups: 1

Topological Properties
Globularity: 0.12229	Sterimol/B1: 2.62813	Sterimol/B2: 5.15159	Sterimol/B3: 6.06302
Sterimol/B4: 7.38388	Sterimol/L: 16.6929

Surface and Volume Properties
Accessible surface: 667.993	Positive charged surface: 416.326	Negative charged surface: 251.667	Volume: 401.375
Hydrophobic surface: 532.586	Hydrophilic surface: 135.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02622114
PHARMEK-ZINC01795873