MMsINC Database Search


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MMsINC code: MMs03019418

Type: Ionized
Formula: C₁₂H₁₉Cl₂N₂O+

SMILES:

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

InChI:

InChI=1/C12H18Cl2N2O/c1-3-7(2)16-6-11(17)8-4-9(13)12(15)10(14)5-8/h4-5,7,11,16-17H,3,6,15H2,1-2H3/p+1/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4404 kcal/mol

Physical Properties
Molecular Weight: 278.203 g/mol	logS: -2.9441	SlogP: 2.0664	Reactive groups: 0

Topological Properties
Globularity: 0.063451	Sterimol/B1: 2.67063	Sterimol/B2: 3.3136	Sterimol/B3: 4.31663
Sterimol/B4: 6.11632	Sterimol/L: 15.0734

Surface and Volume Properties
Accessible surface: 507.333	Positive charged surface: 297.636	Negative charged surface: 209.698	Volume: 262.5
Hydrophobic surface: 372.27	Hydrophilic surface: 135.063

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

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:

MMs03019417
PUBCHEM-ZINC03602677