MMsINC Database Search


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MMsINC code: MMs02221171

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₂

SMILES:

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

InChI:

InChI=1/C14H20Cl2N2O2/c1-14(17,13(19)20)10-11-2-4-12(5-3-11)18(8-6-15)9-7-16/h2-5H,6-10,17H2,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1781 kcal/mol

Physical Properties
Molecular Weight: 319.232 g/mol	logS: -2.89229	SlogP: 2.31507	Reactive groups: 1

Topological Properties
Globularity: 0.078945	Sterimol/B1: 3.0084	Sterimol/B2: 3.7709	Sterimol/B3: 4.28191
Sterimol/B4: 6.92462	Sterimol/L: 15.1077

Surface and Volume Properties
Accessible surface: 541.888	Positive charged surface: 283.019	Negative charged surface: 258.869	Volume: 292.875
Hydrophobic surface: 251.284	Hydrophilic surface: 290.604

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.