MMsINC Database Search


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MMsINC code: MMs01503402

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2c(n(nc2C)-c2ccccc2)C)ccc1

InChI:

InChI=1/C21H21N3O4/c1-14-20(15(2)24(23-14)17-9-5-4-6-10-17)21(26)28-13-19(25)22-16-8-7-11-18(12-16)27-3/h4-12H,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.875 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.59411	SlogP: 3.29324	Reactive groups: 0

Topological Properties
Globularity: 0.0659214	Sterimol/B1: 2.17439	Sterimol/B2: 3.61892	Sterimol/B3: 4.84084
Sterimol/B4: 7.75886	Sterimol/L: 21.2834

Surface and Volume Properties
Accessible surface: 685.618	Positive charged surface: 417.549	Negative charged surface: 268.07	Volume: 363
Hydrophobic surface: 579.802	Hydrophilic surface: 105.816

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.