MMsINC Database Search


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MMsINC code: MMs01374390

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(Oc1ccc(cc1)CC)C)C

InChI:

InChI=1/C19H21Cl2NO2/c1-4-14-5-8-16(9-6-14)24-13(3)19(23)22-12(2)17-10-7-15(20)11-18(17)21/h5-13H,4H2,1-3H3,(H,22,23)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8904 kcal/mol

Physical Properties
Molecular Weight: 366.288 g/mol	logS: -6.48787	SlogP: 5.29597	Reactive groups: 0

Topological Properties
Globularity: 0.0642214	Sterimol/B1: 3.54597	Sterimol/B2: 3.96034	Sterimol/B3: 4.97379
Sterimol/B4: 6.16355	Sterimol/L: 18.5781

Surface and Volume Properties
Accessible surface: 635.881	Positive charged surface: 310.12	Negative charged surface: 325.76	Volume: 344.125
Hydrophobic surface: 536.292	Hydrophilic surface: 99.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.