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MMsINC code: MMs02368344

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₂O₂

SMILES:

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

InChI:

InChI=1/C15H22Cl2N2O2/c16-8-10-19(11-9-17)13-6-4-12(5-7-13)2-1-3-14(18)15(20)21/h4-7,14H,1-3,8-11,18H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6358 kcal/mol

Physical Properties
Molecular Weight: 333.259 g/mol	logS: -3.28207	SlogP: 2.70517	Reactive groups: 1

Topological Properties
Globularity: 0.0511755	Sterimol/B1: 3.32457	Sterimol/B2: 3.44144	Sterimol/B3: 3.84006
Sterimol/B4: 7.33663	Sterimol/L: 17.1564

Surface and Volume Properties
Accessible surface: 599.438	Positive charged surface: 330.882	Negative charged surface: 268.557	Volume: 310.5
Hydrophobic surface: 299.472	Hydrophilic surface: 299.966

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.