MMsINC Database Search


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MMsINC code: MMs00428139

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(CC)C(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-2-15(21-14-8-6-12(17)7-9-14)16(20)19-11-13-5-3-4-10-18-13/h3-10,15H,2,11H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1659 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.53378	SlogP: 3.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0956119	Sterimol/B1: 2.56865	Sterimol/B2: 3.76552	Sterimol/B3: 4.42953
Sterimol/B4: 6.27999	Sterimol/L: 17.3929

Surface and Volume Properties
Accessible surface: 564.94	Positive charged surface: 319.628	Negative charged surface: 245.312	Volume: 287.5
Hydrophobic surface: 482.743	Hydrophilic surface: 82.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.