MMsINC Database Search


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MMsINC code: MMs02044055

Type: Ionized
Formula: C₂₂H₂₅ClN₂O₃+2

SMILES:

Clc1ccc(cc1)\C=C/1\Oc2c(ccc(O)c2C[NH+]2CC[NH+](CC2)CC)C\1=O

InChI:

InChI=1/C22H23ClN2O3/c1-2-24-9-11-25(12-10-24)14-18-19(26)8-7-17-21(27)20(28-22(17)18)13-15-3-5-16(23)6-4-15/h3-8,13,26H,2,9-12,14H2,1H3/p+2/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.503 kcal/mol

Physical Properties
Molecular Weight: 400.906 g/mol	logS: -5.11744	SlogP: 1.2315	Reactive groups: 1

Topological Properties
Globularity: 0.145089	Sterimol/B1: 2.56535	Sterimol/B2: 5.11156	Sterimol/B3: 6.98171
Sterimol/B4: 8.22195	Sterimol/L: 14.5197

Surface and Volume Properties
Accessible surface: 660.517	Positive charged surface: 428.733	Negative charged surface: 231.783	Volume: 385
Hydrophobic surface: 514.681	Hydrophilic surface: 145.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02044054
IFLAB-ZINC04339835