MMsINC Database Search


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MMsINC code: MMs02260103

Type: Tautomer
Formula: C₁₄H₂₁Cl₂N₃+2

SMILES:

ClCC[NH+](Cc1[nH+]c2cc(C)c(cc2[nH]1)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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7916 kcal/mol

Physical Properties
Molecular Weight: 302.249 g/mol	logS: -3.93747	SlogP: 1.72774	Reactive groups: 1

Topological Properties
Globularity: 0.0940954	Sterimol/B1: 2.93144	Sterimol/B2: 4.33346	Sterimol/B3: 4.86157
Sterimol/B4: 5.1828	Sterimol/L: 16.0028

Surface and Volume Properties
Accessible surface: 561.222	Positive charged surface: 329.292	Negative charged surface: 231.93	Volume: 292.25
Hydrophobic surface: 342.122	Hydrophilic surface: 219.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

Parent related molecule:

MMs02260101
NCID-ZINC01608676