MMsINC Database Search


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MMsINC code: MMs03313340

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₂

SMILES:

ClCCCN(CCCl)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C14H20Cl2N2O2/c15-6-1-8-18(9-7-16)12-4-2-11(3-5-12)10-13(17)14(19)20/h2-5,13H,1,6-10,17H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4847 kcal/mol

Physical Properties
Molecular Weight: 319.232 g/mol	logS: -2.76685	SlogP: 2.31507	Reactive groups: 1

Topological Properties
Globularity: 0.0758397	Sterimol/B1: 3.11035	Sterimol/B2: 3.78092	Sterimol/B3: 4.81323
Sterimol/B4: 7.34811	Sterimol/L: 14.7927

Surface and Volume Properties
Accessible surface: 564.386	Positive charged surface: 310.049	Negative charged surface: 254.337	Volume: 296.25
Hydrophobic surface: 271.088	Hydrophilic surface: 293.298

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.