MMsINC Database Search


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MMsINC code: MMs00335477

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccccc1-c1nc(on1)CCCC(=O)NCCOC

InChI:

InChI=1/C15H18ClN3O3/c1-21-10-9-17-13(20)7-4-8-14-18-15(19-22-14)11-5-2-3-6-12(11)16/h2-3,5-6H,4,7-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1791 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -4.35195	SlogP: 2.47527	Reactive groups: 0

Topological Properties
Globularity: 0.0352635	Sterimol/B1: 2.82063	Sterimol/B2: 3.31204	Sterimol/B3: 4.3883
Sterimol/B4: 5.29227	Sterimol/L: 20.0429

Surface and Volume Properties
Accessible surface: 602.232	Positive charged surface: 402.174	Negative charged surface: 200.058	Volume: 299.75
Hydrophobic surface: 507.073	Hydrophilic surface: 95.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.