MMsINC Database Search


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MMsINC code: MMs00577114

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(N)c(OCC(=O)Nc2cccc(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.537 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.52125	SlogP: 3.55654	Reactive groups: 0

Topological Properties
Globularity: 0.0155259	Sterimol/B1: 2.21662	Sterimol/B2: 3.01113	Sterimol/B3: 3.63831
Sterimol/B4: 5.3583	Sterimol/L: 18.1571

Surface and Volume Properties
Accessible surface: 549.132	Positive charged surface: 308.65	Negative charged surface: 240.482	Volume: 284.375
Hydrophobic surface: 453.457	Hydrophilic surface: 95.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.