MMsINC Database Search


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MMsINC code: MMs00843457

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NC(C)C

InChI:

InChI=1/C15H19ClN2O2/c1-10(2)17-15(20)13-7-8-14(19)18(13)9-11-5-3-4-6-12(11)16/h3-6,10,13H,7-9H2,1-2H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9898 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.21883	SlogP: 2.622	Reactive groups: 0

Topological Properties
Globularity: 0.106917	Sterimol/B1: 3.11553	Sterimol/B2: 4.21877	Sterimol/B3: 4.29919
Sterimol/B4: 5.15638	Sterimol/L: 15.1209

Surface and Volume Properties
Accessible surface: 515.843	Positive charged surface: 306.123	Negative charged surface: 209.72	Volume: 281.75
Hydrophobic surface: 412.487	Hydrophilic surface: 103.356

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.