MMsINC Database Search


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MMsINC code: MMs00367120

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

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

InChI:

InChI=1/C15H19ClN2O2/c1-15(2,3)17-14(20)10-8-13(19)18(9-10)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2353 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.15671	SlogP: 2.6076	Reactive groups: 0

Topological Properties
Globularity: 0.137257	Sterimol/B1: 2.63068	Sterimol/B2: 2.74716	Sterimol/B3: 4.84217
Sterimol/B4: 6.27727	Sterimol/L: 15.8378

Surface and Volume Properties
Accessible surface: 520.357	Positive charged surface: 294.049	Negative charged surface: 226.308	Volume: 279.625
Hydrophobic surface: 413.97	Hydrophilic surface: 106.387

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.