MMsINC Database Search


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MMsINC code: MMs03019428

Type: Ionized
Formula: C₁₂H₁₉Cl₂N₂O+

SMILES:

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

InChI:

InChI=1/C12H18Cl2N2O/c1-2-3-4-16-7-11(17)8-5-9(13)12(15)10(14)6-8/h5-6,11,16-17H,2-4,7,15H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6199 kcal/mol

Physical Properties
Molecular Weight: 278.203 g/mol	logS: -3.13211	SlogP: 2.068	Reactive groups: 0

Topological Properties
Globularity: 0.0499448	Sterimol/B1: 3.19559	Sterimol/B2: 3.8697	Sterimol/B3: 4.51883
Sterimol/B4: 4.69162	Sterimol/L: 16.8218

Surface and Volume Properties
Accessible surface: 525.201	Positive charged surface: 328.207	Negative charged surface: 196.994	Volume: 262.125
Hydrophobic surface: 392.462	Hydrophilic surface: 132.739

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:

MMs03019427
PUBCHEM-ZINC03602685