MMsINC Database Search


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MMsINC code: MMs00166232

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1ccc(N2CC(CC2=O)C(=O)N)cc1

InChI:

InChI=1/C18H16Cl2N2O3/c19-15-6-1-11(7-16(15)20)10-25-14-4-2-13(3-5-14)22-9-12(18(21)24)8-17(22)23/h1-7,12H,8-10H2,(H2,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7423 kcal/mol

Physical Properties
Molecular Weight: 379.243 g/mol	logS: -4.83364	SlogP: 3.677	Reactive groups: 0

Topological Properties
Globularity: 0.0488349	Sterimol/B1: 2.60915	Sterimol/B2: 2.90185	Sterimol/B3: 4.64501
Sterimol/B4: 5.58056	Sterimol/L: 19.8912

Surface and Volume Properties
Accessible surface: 612.516	Positive charged surface: 303.646	Negative charged surface: 308.869	Volume: 326.5
Hydrophobic surface: 473.477	Hydrophilic surface: 139.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.