MMsINC Database Search


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MMsINC code: MMs02198742

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1cnc(nc1-c1c(cc(OC)cc1O)CC)N

InChI:

InChI=1/C20H19N3O4/c1-3-11-6-13(25-2)8-15(24)18(11)19-14(9-22-20(21)23-19)12-4-5-16-17(7-12)27-10-26-16/h4-9,24H,3,10H2,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1691 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -6.06459	SlogP: 3.39807	Reactive groups: 0

Topological Properties
Globularity: 0.160627	Sterimol/B1: 3.48818	Sterimol/B2: 4.6977	Sterimol/B3: 6.31585
Sterimol/B4: 6.63449	Sterimol/L: 14.2353

Surface and Volume Properties
Accessible surface: 586.744	Positive charged surface: 439.556	Negative charged surface: 143.282	Volume: 336.375
Hydrophobic surface: 380.099	Hydrophilic surface: 206.645

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.