MMsINC Database Search


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MMsINC code: MMs03159497

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCCOC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5717 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.70695	SlogP: 3.3662	Reactive groups: 0

Topological Properties
Globularity: 0.0210296	Sterimol/B1: 2.07896	Sterimol/B2: 4.13817	Sterimol/B3: 4.41418
Sterimol/B4: 4.55627	Sterimol/L: 20.1093

Surface and Volume Properties
Accessible surface: 573.337	Positive charged surface: 332.57	Negative charged surface: 235.376	Volume: 283.25
Hydrophobic surface: 451.325	Hydrophilic surface: 122.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.