MMsINC Database Search


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MMsINC code: MMs02788131

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N1CCOCC1

InChI:

InChI=1/C20H18ClN3O/c21-17-8-6-16(7-9-17)19-14-18(15-4-2-1-3-5-15)22-20(23-19)24-10-12-25-13-11-24/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.907 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -6.63302	SlogP: 4.3006	Reactive groups: 0

Topological Properties
Globularity: 0.0278872	Sterimol/B1: 2.45493	Sterimol/B2: 3.01349	Sterimol/B3: 3.14866
Sterimol/B4: 11.611	Sterimol/L: 15.7243

Surface and Volume Properties
Accessible surface: 603.324	Positive charged surface: 332.555	Negative charged surface: 259.698	Volume: 332.5
Hydrophobic surface: 550.882	Hydrophilic surface: 52.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.