MMsINC Database Search


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MMsINC code: MMs03217498

Type: Neutral
Formula: C₁₅H₂₀Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1c2CCC(Cc2ccc1)C(ON)=O

InChI:

InChI=1/C15H20Cl2N2O2/c16-6-8-19(9-7-17)14-3-1-2-11-10-12(15(20)21-18)4-5-13(11)14/h1-3,12H,4-10,18H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.321 kcal/mol

Physical Properties
Molecular Weight: 331.243 g/mol	logS: -3.51409	SlogP: 2.49234	Reactive groups: 1

Topological Properties
Globularity: 0.211356	Sterimol/B1: 2.46003	Sterimol/B2: 4.20033	Sterimol/B3: 7.04423
Sterimol/B4: 7.11152	Sterimol/L: 13.9027

Surface and Volume Properties
Accessible surface: 548.379	Positive charged surface: 298.528	Negative charged surface: 249.851	Volume: 300.625
Hydrophobic surface: 288.494	Hydrophilic surface: 259.885

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

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Ions/Tautomers related molecules: no related molecules available.