MMsINC Database Search


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MMsINC code: MMs00529664

Type: Tautomer
Formula: C₂₃H₂₂Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1C1N(CCN1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H22Cl2N2/c24-20-11-12-21(22(25)15-20)23-26(16-18-7-3-1-4-8-18)13-14-27(23)17-19-9-5-2-6-10-19/h1-12,15,23H,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8822 kcal/mol

Physical Properties
Molecular Weight: 397.349 g/mol	logS: -6.18817	SlogP: 6.6383	Reactive groups: 0

Topological Properties
Globularity: 0.122863	Sterimol/B1: 2.53181	Sterimol/B2: 3.38043	Sterimol/B3: 5.24038
Sterimol/B4: 10.1404	Sterimol/L: 16.1843

Surface and Volume Properties
Accessible surface: 642.426	Positive charged surface: 324.123	Negative charged surface: 318.303	Volume: 381.125
Hydrophobic surface: 631.998	Hydrophilic surface: 10.428

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00529663
CHEMBLOCK-ZINC02166031