MMsINC Database Search


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MMsINC code: MMs01679799

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1cc(cc(OC)c1OCC)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17ClN2O3/c1-3-22-15-13(17)7-12(8-14(15)21-2)16(20)19-10-11-5-4-6-18-9-11/h4-9H,3,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9692 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.20303	SlogP: 3.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0397293	Sterimol/B1: 2.72885	Sterimol/B2: 3.5314	Sterimol/B3: 3.62285
Sterimol/B4: 7.22535	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 584.288	Positive charged surface: 388.048	Negative charged surface: 196.24	Volume: 300
Hydrophobic surface: 484.12	Hydrophilic surface: 100.168

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.