MMsINC Database Search


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MMsINC code: MMs00616820

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C17H19ClN2O2/c1-11(2)14-6-4-12(3)8-15(14)22-10-17(21)20-16-7-5-13(18)9-19-16/h4-9,11H,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0118 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.88393	SlogP: 4.18432	Reactive groups: 0

Topological Properties
Globularity: 0.0329568	Sterimol/B1: 2.02666	Sterimol/B2: 3.57426	Sterimol/B3: 3.67295
Sterimol/B4: 8.86248	Sterimol/L: 17.1828

Surface and Volume Properties
Accessible surface: 590.208	Positive charged surface: 354.024	Negative charged surface: 236.184	Volume: 305.75
Hydrophobic surface: 485.873	Hydrophilic surface: 104.335

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.