MMsINC Database Search


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MMsINC code: MMs00970029

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1cc(ccc1)CN1CCN(CC(=O)NCC2OCCC2)C1=O

InChI:

InChI=1/C17H22ClN3O3/c18-14-4-1-3-13(9-14)11-20-6-7-21(17(20)23)12-16(22)19-10-15-5-2-8-24-15/h1,3-4,9,15H,2,5-8,10-12H2,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6751 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -2.91097	SlogP: 2.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0466874	Sterimol/B1: 2.55124	Sterimol/B2: 3.21602	Sterimol/B3: 4.01068
Sterimol/B4: 6.56898	Sterimol/L: 20.0601

Surface and Volume Properties
Accessible surface: 628.687	Positive charged surface: 429.614	Negative charged surface: 199.073	Volume: 330.125
Hydrophobic surface: 534.822	Hydrophilic surface: 93.865

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