MMsINC Database Search


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MMsINC code: MMs01461909

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1=NN(C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O3/c1-4-26-17-12-8-7-11-16(17)21-19(24)18-14-9-5-6-10-15(14)20(25)23(22-18)13(2)3/h5-13H,4H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.817 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.1139	SlogP: 3.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0644583	Sterimol/B1: 2.38116	Sterimol/B2: 3.43885	Sterimol/B3: 5.11073
Sterimol/B4: 8.49944	Sterimol/L: 14.6083

Surface and Volume Properties
Accessible surface: 625.689	Positive charged surface: 391.881	Negative charged surface: 233.808	Volume: 340
Hydrophobic surface: 494.719	Hydrophilic surface: 130.97

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.