MMsINC Database Search


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MMsINC code: MMs00149373

Type: Tautomer
Formula: C₂₃H₂₃ClN₂

SMILES:

Clc1ccc(cc1)C1N(CCN1Cc1ccccc1)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1497 kcal/mol

Physical Properties
Molecular Weight: 362.904 g/mol	logS: -5.45388	SlogP: 5.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0568877	Sterimol/B1: 2.71508	Sterimol/B2: 3.37245	Sterimol/B3: 4.05324
Sterimol/B4: 10.417	Sterimol/L: 16.325

Surface and Volume Properties
Accessible surface: 620.721	Positive charged surface: 329.451	Negative charged surface: 291.271	Volume: 366.125
Hydrophobic surface: 609.107	Hydrophilic surface: 11.614

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

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Parent related molecule:

MMs00149372
ASINEX-ZINC00705222