MMsINC Database Search


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MMsINC code: MMs00245608

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)C1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C17H20ClN3O2/c1-11(2)17(22)21-9-7-12(8-10-21)16-19-15(20-23-16)13-5-3-4-6-14(13)18/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.327 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -4.85747	SlogP: 3.752	Reactive groups: 0

Topological Properties
Globularity: 0.0478766	Sterimol/B1: 3.26664	Sterimol/B2: 3.54174	Sterimol/B3: 3.79645
Sterimol/B4: 4.26609	Sterimol/L: 18.6778

Surface and Volume Properties
Accessible surface: 576.69	Positive charged surface: 345.034	Negative charged surface: 231.656	Volume: 310.5
Hydrophobic surface: 475.351	Hydrophilic surface: 101.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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.