MMsINC Database Search


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MMsINC code: MMs00805187

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)C)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.666 kcal/mol

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

Topological Properties
Globularity: 0.0744834	Sterimol/B1: 2.76311	Sterimol/B2: 3.10461	Sterimol/B3: 5.21358
Sterimol/B4: 5.43769	Sterimol/L: 18.4067

Surface and Volume Properties
Accessible surface: 590.405	Positive charged surface: 343.766	Negative charged surface: 246.639	Volume: 313.5
Hydrophobic surface: 491.703	Hydrophilic surface: 98.702

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.