MMsINC Database Search


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MMsINC code: MMs03019436

Type: Ionized
Formula: C₁₁H₁₇Cl₂N₂O+

SMILES:

Clc1cc(cc(Cl)c1N)C(O)C[NH2+]CCC

InChI:

InChI=1/C11H16Cl2N2O/c1-2-3-15-6-10(16)7-4-8(12)11(14)9(13)5-7/h4-5,10,15-16H,2-3,6,14H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8083 kcal/mol

Physical Properties
Molecular Weight: 264.176 g/mol	logS: -2.61689	SlogP: 1.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0624178	Sterimol/B1: 2.56381	Sterimol/B2: 4.32573	Sterimol/B3: 4.47027
Sterimol/B4: 4.87319	Sterimol/L: 15.622

Surface and Volume Properties
Accessible surface: 496.321	Positive charged surface: 300.628	Negative charged surface: 195.693	Volume: 243.5
Hydrophobic surface: 362.498	Hydrophilic surface: 133.823

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

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:

MMs03019435
PUBCHEM-ZINC03602696