MMsINC Database Search


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MMsINC code: MMs03882550

Type: Neutral
Formula: C₂₁H₁₈ClN₂O+

SMILES:

Clc1ccccc1C[n+]1c2c([nH]c1COc1ccccc1)cccc2

InChI:

InChI=1/C21H17ClN2O/c22-18-11-5-4-8-16(18)14-24-20-13-7-6-12-19(20)23-21(24)15-25-17-9-2-1-3-10-17/h1-13H,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.805 kcal/mol

Physical Properties
Molecular Weight: 349.841 g/mol	logS: -5.82649	SlogP: 5.2689	Reactive groups: 0

Topological Properties
Globularity: 0.0700332	Sterimol/B1: 3.51438	Sterimol/B2: 3.54043	Sterimol/B3: 5.39243
Sterimol/B4: 6.64329	Sterimol/L: 15.7588

Surface and Volume Properties
Accessible surface: 581.274	Positive charged surface: 320.448	Negative charged surface: 260.826	Volume: 333.375
Hydrophobic surface: 523.157	Hydrophilic surface: 58.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.