MMsINC Database Search


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MMsINC code: MMs02664828

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)C(CC)CC)ccc1

InChI:

InChI=1/C20H21N3O2/c1-3-14(4-2)18(24)21-17-12-8-11-16(13-17)20-23-22-19(25-20)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9922 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.681	SlogP: 4.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0292298	Sterimol/B1: 2.41793	Sterimol/B2: 3.57734	Sterimol/B3: 5.21054
Sterimol/B4: 5.65463	Sterimol/L: 20.9642

Surface and Volume Properties
Accessible surface: 620.195	Positive charged surface: 364.801	Negative charged surface: 255.394	Volume: 334.375
Hydrophobic surface: 487.919	Hydrophilic surface: 132.276

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.