MMsINC Database Search


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MMsINC code: MMs02673952

Type: Neutral
Formula: C₁₆H₂₅ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)N(CC(C)C)CC(C)C)cc1

InChI:

InChI=1/C16H25ClN2O/c1-11(2)9-19(10-12(3)4)16(20)18-15-7-6-14(17)8-13(15)5/h6-8,11-12H,9-10H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.738 kcal/mol

Physical Properties
Molecular Weight: 296.842 g/mol	logS: -3.67846	SlogP: 4.79432	Reactive groups: 0

Topological Properties
Globularity: 0.158753	Sterimol/B1: 2.24572	Sterimol/B2: 4.82189	Sterimol/B3: 5.62434
Sterimol/B4: 6.02473	Sterimol/L: 14.9526

Surface and Volume Properties
Accessible surface: 557.357	Positive charged surface: 335.022	Negative charged surface: 222.335	Volume: 304.375
Hydrophobic surface: 471.593	Hydrophilic surface: 85.764

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