MMsINC Database Search


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MMsINC code: MMs00101722

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCC(C)C)cc1

InChI:

InChI=1/C15H19ClN2O2/c1-10(2)8-17-15(20)11-7-14(19)18(9-11)13-5-3-12(16)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7473 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -2.90583	SlogP: 2.4651	Reactive groups: 0

Topological Properties
Globularity: 0.0358524	Sterimol/B1: 1.969	Sterimol/B2: 3.95257	Sterimol/B3: 4.33849
Sterimol/B4: 4.74061	Sterimol/L: 18.5916

Surface and Volume Properties
Accessible surface: 543.678	Positive charged surface: 316.146	Negative charged surface: 227.532	Volume: 280
Hydrophobic surface: 431.859	Hydrophilic surface: 111.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.