MMsINC Database Search


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MMsINC code: MMs00158205

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

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

InChI:

InChI=1/C16H17ClN2O2/c1-11-6-12(2)16(14(17)7-11)21-10-15(20)19-9-13-4-3-5-18-8-13/h3-8H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9279 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.48627	SlogP: 3.31344	Reactive groups: 0

Topological Properties
Globularity: 0.0508936	Sterimol/B1: 2.64839	Sterimol/B2: 4.07832	Sterimol/B3: 4.98295
Sterimol/B4: 5.26265	Sterimol/L: 17.7976

Surface and Volume Properties
Accessible surface: 568.042	Positive charged surface: 346.293	Negative charged surface: 221.748	Volume: 288.875
Hydrophobic surface: 495.72	Hydrophilic surface: 72.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.