MMsINC Database Search


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MMsINC code: MMs00803736

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C16H16ClN3O3/c17-12-4-1-2-5-13(12)18-16(22)20-9-7-19(8-10-20)15(21)14-6-3-11-23-14/h1-6,11H,7-10H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0383 kcal/mol

Physical Properties
Molecular Weight: 333.775 g/mol	logS: -3.79138	SlogP: 2.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0218704	Sterimol/B1: 2.62639	Sterimol/B2: 2.79401	Sterimol/B3: 3.46981
Sterimol/B4: 6.32138	Sterimol/L: 18.0305

Surface and Volume Properties
Accessible surface: 554.837	Positive charged surface: 313.346	Negative charged surface: 241.492	Volume: 294.75
Hydrophobic surface: 489.391	Hydrophilic surface: 65.446

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.