MMsINC Database Search


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MMsINC code: MMs00149372

Type: Neutral
Formula: C₂₃H₂₅ClN₂+2

SMILES:

Clc1ccc(cc1)C1[NH+](CC[NH+]1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H23ClN2/c24-22-13-11-21(12-14-22)23-25(17-19-7-3-1-4-8-19)15-16-26(23)18-20-9-5-2-6-10-20/h1-14,23H,15-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4315 kcal/mol

Physical Properties
Molecular Weight: 364.92 g/mol	logS: -5.4051	SlogP: 3.1507	Reactive groups: 0

Topological Properties
Globularity: 0.11532	Sterimol/B1: 2.67017	Sterimol/B2: 3.41332	Sterimol/B3: 5.02793
Sterimol/B4: 9.85637	Sterimol/L: 16.6822

Surface and Volume Properties
Accessible surface: 642.6	Positive charged surface: 374.687	Negative charged surface: 267.914	Volume: 377
Hydrophobic surface: 618.129	Hydrophilic surface: 24.471

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

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Ions/Tautomers related molecules

MMs00149373
ASINEX-ZINC00705222