MMsINC Database Search


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MMsINC code: MMs01782071

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1CCOc2c1cc(cc2)-c1cnc(nc1-c1cc(CC)c(OC)cc1O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9735 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -6.04564	SlogP: 3.44057	Reactive groups: 0

Topological Properties
Globularity: 0.185098	Sterimol/B1: 2.08886	Sterimol/B2: 3.19297	Sterimol/B3: 6.86316
Sterimol/B4: 10.4559	Sterimol/L: 13.8996

Surface and Volume Properties
Accessible surface: 614.949	Positive charged surface: 471.619	Negative charged surface: 137.503	Volume: 353.625
Hydrophobic surface: 429.298	Hydrophilic surface: 185.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.