MMsINC Database Search


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MMsINC code: MMs01087039

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O

SMILES:

Clc1cc(OCC(NC2CCCCC2)=N)ccc1Cl

InChI:

InChI=1/C14H18Cl2N2O/c15-12-7-6-11(8-13(12)16)19-9-14(17)18-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7034 kcal/mol

Physical Properties
Molecular Weight: 301.217 g/mol	logS: -4.74831	SlogP: 4.27177	Reactive groups: 1

Topological Properties
Globularity: 0.0385397	Sterimol/B1: 2.48548	Sterimol/B2: 2.79354	Sterimol/B3: 3.65861
Sterimol/B4: 6.21409	Sterimol/L: 17.8249

Surface and Volume Properties
Accessible surface: 537.542	Positive charged surface: 305.088	Negative charged surface: 232.454	Volume: 275.125
Hydrophobic surface: 478.609	Hydrophilic surface: 58.933

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

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Ions/Tautomers related molecules: no related molecules available.