MMsINC Database Search


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MMsINC code: MMs03668649

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N(Cc1ccccc1)C(C)C)C

InChI:

InChI=1/C19H21Cl2NO2/c1-13(2)22(12-15-7-5-4-6-8-15)19(23)14(3)24-18-10-9-16(20)11-17(18)21/h4-11,13-14H,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.147 kcal/mol

Physical Properties
Molecular Weight: 366.288 g/mol	logS: -5.71995	SlogP: 5.4643	Reactive groups: 0

Topological Properties
Globularity: 0.16413	Sterimol/B1: 2.14468	Sterimol/B2: 3.88832	Sterimol/B3: 4.43631
Sterimol/B4: 9.13556	Sterimol/L: 14.691

Surface and Volume Properties
Accessible surface: 594.424	Positive charged surface: 280.51	Negative charged surface: 313.915	Volume: 344.625
Hydrophobic surface: 517.041	Hydrophilic surface: 77.383

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.