MMsINC Database Search


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MMsINC code: MMs00284630

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)C(=O)N(CC)CC

InChI:

InChI=1/C20H23N3O3/c1-3-23(4-2)20(25)19(24)22-21-14-17-12-8-9-13-18(17)26-15-16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3,(H,22,24)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.794 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.30953	SlogP: 2.8505	Reactive groups: 0

Topological Properties
Globularity: 0.0644721	Sterimol/B1: 2.8005	Sterimol/B2: 3.36048	Sterimol/B3: 4.43844
Sterimol/B4: 8.03969	Sterimol/L: 16.6776

Surface and Volume Properties
Accessible surface: 601.934	Positive charged surface: 414.057	Negative charged surface: 187.877	Volume: 353.625
Hydrophobic surface: 473.719	Hydrophilic surface: 128.215

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.