MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03668648

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.31 kcal/mol

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

Topological Properties
Globularity: 0.109503	Sterimol/B1: 2.12145	Sterimol/B2: 2.99742	Sterimol/B3: 4.84315
Sterimol/B4: 9.26023	Sterimol/L: 15.4497

Surface and Volume Properties
Accessible surface: 591.562	Positive charged surface: 282.053	Negative charged surface: 309.509	Volume: 342.125
Hydrophobic surface: 513.388	Hydrophilic surface: 78.174

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.