MMsINC Database Search


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MMsINC code: MMs01607919

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1ccccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCC2

InChI:

InChI=1/C16H18ClN3O3/c17-12-6-2-1-5-11(12)9-18-13(21)10-20-14(22)16(19-15(20)23)7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3788 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.66517	SlogP: 2.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0511313	Sterimol/B1: 3.20326	Sterimol/B2: 3.61425	Sterimol/B3: 3.93929
Sterimol/B4: 5.51943	Sterimol/L: 17.646

Surface and Volume Properties
Accessible surface: 572.318	Positive charged surface: 333.784	Negative charged surface: 238.534	Volume: 301.25
Hydrophobic surface: 433.273	Hydrophilic surface: 139.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.