MMsINC Database Search


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MMsINC code: MMs03109973

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncncc1-c1ccccc1C

InChI:

InChI=1/C20H21N3O2/c1-14-6-4-5-7-17(14)18-12-21-13-23-20(18)22-11-15-8-9-16(24-2)10-19(15)25-3/h4-10,12-13H,11H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.019 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.16442	SlogP: 4.34772	Reactive groups: 0

Topological Properties
Globularity: 0.266474	Sterimol/B1: 2.22013	Sterimol/B2: 4.84957	Sterimol/B3: 6.84635
Sterimol/B4: 7.67292	Sterimol/L: 15.0928

Surface and Volume Properties
Accessible surface: 606.624	Positive charged surface: 445.383	Negative charged surface: 159.327	Volume: 333.625
Hydrophobic surface: 528.274	Hydrophilic surface: 78.35

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.