MMsINC Database Search


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MMsINC code: MMs02055320

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

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

InChI:

InChI=1/C15H19ClN2O2/c1-10(2)7-14(19)17-12-8-15(20)18(9-12)13-5-3-11(16)4-6-13/h3-6,10,12H,7-9H2,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0131 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.65817	SlogP: 2.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0831752	Sterimol/B1: 3.27106	Sterimol/B2: 3.70659	Sterimol/B3: 4.48934
Sterimol/B4: 4.84828	Sterimol/L: 17.3869

Surface and Volume Properties
Accessible surface: 543.029	Positive charged surface: 316.177	Negative charged surface: 226.852	Volume: 280.25
Hydrophobic surface: 430.643	Hydrophilic surface: 112.386

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.