MMsINC Database Search


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MMsINC code: MMs02260101

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₃+

SMILES:

ClCC[NH+](Cc1[nH]c2cc(C)c(cc2n1)C)CCCl

InChI:

InChI=1/C14H19Cl2N3/c1-10-7-12-13(8-11(10)2)18-14(17-12)9-19(5-3-15)6-4-16/h7-8H,3-6,9H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1321 kcal/mol

Physical Properties
Molecular Weight: 301.241 g/mol	logS: -3.96186	SlogP: 2.30864	Reactive groups: 1

Topological Properties
Globularity: 0.111232	Sterimol/B1: 3.16749	Sterimol/B2: 4.27138	Sterimol/B3: 5.14182
Sterimol/B4: 5.98758	Sterimol/L: 15.055

Surface and Volume Properties
Accessible surface: 555.696	Positive charged surface: 315.368	Negative charged surface: 240.329	Volume: 289.5
Hydrophobic surface: 366.279	Hydrophilic surface: 189.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02260103
NCID-ZINC01608676