MMsINC Database Search


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MMsINC code: MMs00805178

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.103 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -3.99092	SlogP: 2.8538	Reactive groups: 0

Topological Properties
Globularity: 0.0480495	Sterimol/B1: 2.31862	Sterimol/B2: 3.62233	Sterimol/B3: 4.44537
Sterimol/B4: 5.19799	Sterimol/L: 19.4502

Surface and Volume Properties
Accessible surface: 583.171	Positive charged surface: 336.952	Negative charged surface: 246.218	Volume: 314.625
Hydrophobic surface: 480.301	Hydrophilic surface: 102.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.