MMsINC Database Search


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MMsINC code: MMs00817946

Type: Neutral
Formula: C₁₉H₂₄ClN₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C19H23ClN2/c1-16(17-5-3-2-4-6-17)15-21-11-13-22(14-12-21)19-9-7-18(20)8-10-19/h2-10,16H,11-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.516 kcal/mol

Physical Properties
Molecular Weight: 315.868 g/mol	logS: -4.10006	SlogP: 2.8486	Reactive groups: 0

Topological Properties
Globularity: 0.0641896	Sterimol/B1: 2.18587	Sterimol/B2: 2.72777	Sterimol/B3: 5.06374
Sterimol/B4: 5.45012	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 594.335	Positive charged surface: 368.162	Negative charged surface: 226.174	Volume: 329.75
Hydrophobic surface: 550.838	Hydrophilic surface: 43.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00817947
CHEMBRIDGE-ZINC04980564