MMsINC Database Search


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MMsINC code: MMs03040688

Type: Ionized
Formula: C₁₂H₁₇Cl₂N₂O+

SMILES:

Clc1ccc(Cl)cc1C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C12H16Cl2N2O/c13-9-1-2-11(14)10(7-9)12(17)8-16-5-3-15-4-6-16/h1-2,7,12,15,17H,3-6,8H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5458 kcal/mol

Physical Properties
Molecular Weight: 276.187 g/mol	logS: -2.41376	SlogP: 1.0013	Reactive groups: 0

Topological Properties
Globularity: 0.0837595	Sterimol/B1: 2.99529	Sterimol/B2: 4.05181	Sterimol/B3: 4.58133
Sterimol/B4: 4.83486	Sterimol/L: 14.1757

Surface and Volume Properties
Accessible surface: 481.086	Positive charged surface: 294.885	Negative charged surface: 186.201	Volume: 252.875
Hydrophobic surface: 392.302	Hydrophilic surface: 88.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03040687
PUBCHEM-ZINC03680034