MMsINC Database Search


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MMsINC code: MMs01028754

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CCOCC1

InChI:

InChI=1/C21H18ClN3O2/c22-15-5-3-4-14(12-15)19-17-13-27-18-7-2-1-6-16(18)20(17)24-21(23-19)25-8-10-26-11-9-25/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.313 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -6.8058	SlogP: 4.4594	Reactive groups: 0

Topological Properties
Globularity: 0.0626111	Sterimol/B1: 2.52884	Sterimol/B2: 2.83184	Sterimol/B3: 4.0853
Sterimol/B4: 11.8689	Sterimol/L: 14.1829

Surface and Volume Properties
Accessible surface: 609.754	Positive charged surface: 370.389	Negative charged surface: 231.796	Volume: 344.5
Hydrophobic surface: 541.003	Hydrophilic surface: 68.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.