MMsINC Database Search


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MMsINC code: MMs00259923

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C(C)C)CCCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-15(2)24-14-8-13-21-20-17-11-6-7-12-18(17)22-19(23-20)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3988 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.92663	SlogP: 4.5238	Reactive groups: 0

Topological Properties
Globularity: 0.0235932	Sterimol/B1: 2.01002	Sterimol/B2: 4.66378	Sterimol/B3: 6.19072
Sterimol/B4: 7.86962	Sterimol/L: 16.9541

Surface and Volume Properties
Accessible surface: 638.907	Positive charged surface: 400.8	Negative charged surface: 227.749	Volume: 334.25
Hydrophobic surface: 545.203	Hydrophilic surface: 93.704

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.