MMsINC Database Search


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MMsINC code: MMs03309098

Type: Neutral
Formula: C₂₄H₂₃Cl₂N₂+

SMILES:

Clc1ccc(cc1)Cn1c2c([n+](Cc3ccc(Cl)cc3)c1CCC)cccc2

InChI:

InChI=1/C24H23Cl2N2/c1-2-5-24-27(16-18-8-12-20(25)13-9-18)22-6-3-4-7-23(22)28(24)17-19-10-14-21(26)15-11-19/h3-4,6-15H,2,5,16-17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5276 kcal/mol

Physical Properties
Molecular Weight: 410.368 g/mol	logS: -7.28187	SlogP: 6.81747	Reactive groups: 0

Topological Properties
Globularity: 0.558181	Sterimol/B1: 2.00837	Sterimol/B2: 2.43785	Sterimol/B3: 8.55201
Sterimol/B4: 10.5998	Sterimol/L: 12.9496

Surface and Volume Properties
Accessible surface: 653.642	Positive charged surface: 318.145	Negative charged surface: 335.497	Volume: 397.75
Hydrophobic surface: 604.922	Hydrophilic surface: 48.72

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.