MMsINC Database Search


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MMsINC code: MMs02700763

Type: Neutral
Formula: C₂₀H₂₀ClN₂+

SMILES:

Clc1ccccc1C[n+]1cc(n2CCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C20H20ClN2/c1-15-8-10-16(11-9-15)19-14-22(20-7-4-12-23(19)20)13-17-5-2-3-6-18(17)21/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5903 kcal/mol

Physical Properties
Molecular Weight: 323.847 g/mol	logS: -5.34148	SlogP: 4.93169	Reactive groups: 0

Topological Properties
Globularity: 0.0846613	Sterimol/B1: 3.32193	Sterimol/B2: 4.3663	Sterimol/B3: 4.37385
Sterimol/B4: 6.88853	Sterimol/L: 15.8065

Surface and Volume Properties
Accessible surface: 566.013	Positive charged surface: 346.556	Negative charged surface: 219.457	Volume: 324
Hydrophobic surface: 528.536	Hydrophilic surface: 37.477

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: no related molecules available.