MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00115993

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C(C)C)ccc1C

InChI:

InChI=1/C15H19ClN2O2/c1-9(2)18-8-11(6-14(18)19)15(20)17-12-5-4-10(3)13(16)7-12/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6107 kcal/mol

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

Topological Properties
Globularity: 0.0513476	Sterimol/B1: 3.4441	Sterimol/B2: 3.768	Sterimol/B3: 3.80911
Sterimol/B4: 5.60833	Sterimol/L: 15.7907

Surface and Volume Properties
Accessible surface: 538.026	Positive charged surface: 320.227	Negative charged surface: 217.799	Volume: 282
Hydrophobic surface: 437.581	Hydrophilic surface: 100.445

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.