MMsINC Database Search


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MMsINC code: MMs00858871

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H23N3O2/c1-4-25-17-11-9-15(10-12-17)18-14-22-20(23(18)2)21-13-16-7-5-6-8-19(16)24-3/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8015 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.87236	SlogP: 4.7321	Reactive groups: 0

Topological Properties
Globularity: 0.044866	Sterimol/B1: 3.32521	Sterimol/B2: 4.017	Sterimol/B3: 4.03002
Sterimol/B4: 4.5992	Sterimol/L: 20.7557

Surface and Volume Properties
Accessible surface: 651.273	Positive charged surface: 471.236	Negative charged surface: 180.037	Volume: 343.75
Hydrophobic surface: 575.982	Hydrophilic surface: 75.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.