MMsINC Database Search


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MMsINC code: MMs00198153

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2823 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -4.64372	SlogP: 4.7854	Reactive groups: 0

Topological Properties
Globularity: 0.0439776	Sterimol/B1: 2.1714	Sterimol/B2: 3.50522	Sterimol/B3: 3.85418
Sterimol/B4: 9.28895	Sterimol/L: 20.5399

Surface and Volume Properties
Accessible surface: 680.78	Positive charged surface: 413.084	Negative charged surface: 267.695	Volume: 357.5
Hydrophobic surface: 601.5	Hydrophilic surface: 79.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.