MMsINC Database Search


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MMsINC code: MMs00180341

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC)c1ccccc1CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C20H23N3O2/c1-4-25-19-11-6-5-8-16(19)13-21-20-22-14-18(23(20)2)15-9-7-10-17(12-15)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)=77.505 kcal/mol

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

Topological Properties
Globularity: 0.0699337	Sterimol/B1: 2.32723	Sterimol/B2: 4.0826	Sterimol/B3: 4.30927
Sterimol/B4: 8.558	Sterimol/L: 18.99

Surface and Volume Properties
Accessible surface: 639.773	Positive charged surface: 461.308	Negative charged surface: 178.465	Volume: 343.25
Hydrophobic surface: 567.151	Hydrophilic surface: 72.622

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.