MMsINC Database Search


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MMsINC code: MMs01058244

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(Nc2nc3c(cc(NC(=O)COC)cc3)c(c2)C)cc1

InChI:

InChI=1/C20H21N3O3/c1-13-10-19(21-14-4-7-16(26-3)8-5-14)23-18-9-6-15(11-17(13)18)22-20(24)12-25-2/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.259 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.77403	SlogP: 3.88032	Reactive groups: 0

Topological Properties
Globularity: 0.0174793	Sterimol/B1: 2.15783	Sterimol/B2: 2.44724	Sterimol/B3: 3.24855
Sterimol/B4: 10.4194	Sterimol/L: 18.5658

Surface and Volume Properties
Accessible surface: 643.121	Positive charged surface: 453.168	Negative charged surface: 184.575	Volume: 339.625
Hydrophobic surface: 537.656	Hydrophilic surface: 105.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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.