MMsINC Database Search


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MMsINC code: MMs00066058

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1cccc(NC(=O)C2CC(=O)N(C2)C(C)C)c1C

InChI:

InChI=1/C15H19ClN2O2/c1-9(2)18-8-11(7-14(18)19)15(20)17-13-6-4-5-12(16)10(13)3/h4-6,9,11H,7-8H2,1-3H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3245 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -2.98997	SlogP: 2.84382	Reactive groups: 0

Topological Properties
Globularity: 0.0590234	Sterimol/B1: 1.97639	Sterimol/B2: 3.52506	Sterimol/B3: 3.66875
Sterimol/B4: 6.72865	Sterimol/L: 16.19

Surface and Volume Properties
Accessible surface: 525.554	Positive charged surface: 309.765	Negative charged surface: 215.788	Volume: 280.25
Hydrophobic surface: 426.4	Hydrophilic surface: 99.154

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.