MMsINC Database Search


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MMsINC code: MMs00367121

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4672 kcal/mol

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

Topological Properties
Globularity: 0.0467425	Sterimol/B1: 1.969	Sterimol/B2: 3.88604	Sterimol/B3: 4.64788
Sterimol/B4: 4.92796	Sterimol/L: 17.3272

Surface and Volume Properties
Accessible surface: 526.835	Positive charged surface: 299.271	Negative charged surface: 227.564	Volume: 281
Hydrophobic surface: 413.503	Hydrophilic surface: 113.332

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.