MMsINC Database Search


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MMsINC code: MMs00678739

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H18Cl2N2O2/c1-11(23-16-9-4-12(18)10-15(16)19)17(22)20-13-5-7-14(8-6-13)21(2)3/h4-11H,1-3H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.999 kcal/mol

Physical Properties
Molecular Weight: 353.249 g/mol	logS: -5.15489	SlogP: 4.4654	Reactive groups: 0

Topological Properties
Globularity: 0.0274374	Sterimol/B1: 2.27979	Sterimol/B2: 2.9262	Sterimol/B3: 4.24501
Sterimol/B4: 6.74221	Sterimol/L: 19.5134

Surface and Volume Properties
Accessible surface: 605.297	Positive charged surface: 336.021	Negative charged surface: 269.275	Volume: 320.625
Hydrophobic surface: 548.619	Hydrophilic surface: 56.678

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.