MMsINC Database Search


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MMsINC code: MMs01698963

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(cnc1Cl)C(=O)NC(C(C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H18Cl2N2O3/c1-10(2)16(11-3-4-14-15(8-11)25-6-5-24-14)22-18(23)12-7-13(19)17(20)21-9-12/h3-4,7-10,16H,5-6H2,1-2H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8154 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -4.80096	SlogP: 4.3822	Reactive groups: 0

Topological Properties
Globularity: 0.105018	Sterimol/B1: 2.03736	Sterimol/B2: 3.45508	Sterimol/B3: 5.33316
Sterimol/B4: 7.50311	Sterimol/L: 17.5898

Surface and Volume Properties
Accessible surface: 598.245	Positive charged surface: 334.482	Negative charged surface: 263.763	Volume: 332.875
Hydrophobic surface: 497.413	Hydrophilic surface: 100.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.