MMsINC Database Search


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MMsINC code: MMs00805156

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ncccc2C)C)cc1C

InChI:

InChI=1/C16H17ClN2O2/c1-10-5-4-8-18-15(10)19-16(20)12(3)21-13-6-7-14(17)11(2)9-13/h4-9,12H,1-3H3,(H,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9152 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.86725	SlogP: 3.75784	Reactive groups: 0

Topological Properties
Globularity: 0.0360566	Sterimol/B1: 2.29141	Sterimol/B2: 2.69479	Sterimol/B3: 4.49538
Sterimol/B4: 6.76497	Sterimol/L: 16.8686

Surface and Volume Properties
Accessible surface: 553.718	Positive charged surface: 315.741	Negative charged surface: 237.977	Volume: 286.875
Hydrophobic surface: 480.317	Hydrophilic surface: 73.401

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.