MMsINC Database Search


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MMsINC code: MMs00256769

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCN(CCOC)c1nc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C20H23N3O2/c1-24-14-12-23(13-15-25-2)20-17-10-6-7-11-18(17)21-19(22-20)16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.542 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.34403	SlogP: 3.396	Reactive groups: 0

Topological Properties
Globularity: 0.251013	Sterimol/B1: 2.38854	Sterimol/B2: 3.34187	Sterimol/B3: 7.48804
Sterimol/B4: 9.12592	Sterimol/L: 14.9291

Surface and Volume Properties
Accessible surface: 592.227	Positive charged surface: 435.205	Negative charged surface: 150.751	Volume: 339.125
Hydrophobic surface: 558.821	Hydrophilic surface: 33.406

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.