MMsINC Database Search


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MMsINC code: MMs00092587

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃

SMILES:

Clc1ccc(OC(C(=O)N2CCC(CC2)C(=O)N)(C)C)cc1

InChI:

InChI=1/C16H21ClN2O3/c1-16(2,22-13-5-3-12(17)4-6-13)15(21)19-9-7-11(8-10-19)14(18)20/h3-6,11H,7-10H2,1-2H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.538 kcal/mol

Physical Properties
Molecular Weight: 324.808 g/mol	logS: -3.47797	SlogP: 2.2213	Reactive groups: 0

Topological Properties
Globularity: 0.224428	Sterimol/B1: 2.71152	Sterimol/B2: 3.95333	Sterimol/B3: 4.40076
Sterimol/B4: 8.46446	Sterimol/L: 13.7997

Surface and Volume Properties
Accessible surface: 528.851	Positive charged surface: 312.652	Negative charged surface: 216.2	Volume: 296.5
Hydrophobic surface: 374.002	Hydrophilic surface: 154.849

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.