MMsINC Database Search


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MMsINC code: MMs00492114

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1-c1c2CCCCCCc2[nH+]c(N)c1C#N

InChI:

InChI=1/C18H17Cl2N3/c19-11-7-8-12(15(20)9-11)17-13-5-3-1-2-4-6-16(13)23-18(22)14(17)10-21/h7-9H,1-6H2,(H2,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1547 kcal/mol

Physical Properties
Molecular Weight: 347.269 g/mol	logS: -6.49963	SlogP: 4.58732	Reactive groups: 0

Topological Properties
Globularity: 0.158778	Sterimol/B1: 2.44678	Sterimol/B2: 3.50117	Sterimol/B3: 6.05384
Sterimol/B4: 7.45269	Sterimol/L: 14.1405

Surface and Volume Properties
Accessible surface: 548.187	Positive charged surface: 306.96	Negative charged surface: 241.227	Volume: 320.125
Hydrophobic surface: 411.407	Hydrophilic surface: 136.78

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00492115
CHEMBLOCK-ZINC00060616