MMsINC Database Search


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MMsINC code: MMs00110075

Type: Neutral
Formula: C₂₀H₂₃ClN₃+

SMILES:

Clc1cc2[n+](CC)c(n(c2cc1)CC)\C=C\N(C)c1ccccc1

InChI:

InChI=1/C20H23ClN3/c1-4-23-18-12-11-16(21)15-19(18)24(5-2)20(23)13-14-22(3)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.064 kcal/mol

Physical Properties
Molecular Weight: 340.878 g/mol	logS: -4.75662	SlogP: 5.2619	Reactive groups: 0

Topological Properties
Globularity: 0.029655	Sterimol/B1: 2.14767	Sterimol/B2: 2.25521	Sterimol/B3: 3.51158
Sterimol/B4: 8.38866	Sterimol/L: 17.7136

Surface and Volume Properties
Accessible surface: 597.875	Positive charged surface: 346.073	Negative charged surface: 251.802	Volume: 343.5
Hydrophobic surface: 521.817	Hydrophilic surface: 76.058

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.