MMsINC Database Search


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MMsINC code: MMs00822710

Type: Ionized
Formula: C₂₄H₂₇ClN₂O+2

SMILES:

Clc1ccc(Oc2cc(ccc2)C[NH+]2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C24H25ClN2O/c25-22-9-11-23(12-10-22)28-24-8-4-7-21(17-24)19-27-15-13-26(14-16-27)18-20-5-2-1-3-6-20/h1-12,17H,13-16,18-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.907 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -5.53918	SlogP: 3.1487	Reactive groups: 0

Topological Properties
Globularity: 0.074767	Sterimol/B1: 3.23617	Sterimol/B2: 4.36782	Sterimol/B3: 4.72539
Sterimol/B4: 6.73269	Sterimol/L: 21.5588

Surface and Volume Properties
Accessible surface: 705.177	Positive charged surface: 441.749	Negative charged surface: 263.428	Volume: 404.75
Hydrophobic surface: 664.876	Hydrophilic surface: 40.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00822709
CHEMBRIDGE-ZINC04990303