MMsINC Database Search


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MMsINC code: MMs02928878

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ncc(cc2)C)cc1

InChI:

InChI=1/C17H19ClN2O2/c1-12-5-8-16(19-11-12)20-17(21)4-3-9-22-15-7-6-14(18)10-13(15)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3753 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.62373	SlogP: 4.14954	Reactive groups: 0

Topological Properties
Globularity: 0.00757267	Sterimol/B1: 2.24162	Sterimol/B2: 2.64551	Sterimol/B3: 3.40648
Sterimol/B4: 5.34034	Sterimol/L: 20.8233

Surface and Volume Properties
Accessible surface: 611.11	Positive charged surface: 371.755	Negative charged surface: 239.355	Volume: 306.625
Hydrophobic surface: 549.997	Hydrophilic surface: 61.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.