MMsINC Database Search


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MMsINC code: MMs00090797

Type: Ionized
Formula: C₁₂H₁₅Cl₂N₂O+

SMILES:

Clc1cc(cc(Cl)c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C12H14Cl2N2O/c1-15-2-4-16(5-3-15)12(17)9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.805 kcal/mol

Physical Properties
Molecular Weight: 274.171 g/mol	logS: -2.91594	SlogP: 0.9639	Reactive groups: 0

Topological Properties
Globularity: 0.154523	Sterimol/B1: 2.45601	Sterimol/B2: 4.39548	Sterimol/B3: 5.00065
Sterimol/B4: 5.34131	Sterimol/L: 13.3599

Surface and Volume Properties
Accessible surface: 478.293	Positive charged surface: 279.789	Negative charged surface: 198.504	Volume: 247.5
Hydrophobic surface: 399.734	Hydrophilic surface: 78.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00090796
ASINEX-ZINC00198611