MMsINC Database Search


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MMsINC code: MMs00872292

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(OCC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H21N3O4/c1-3-26-17-10-6-15(7-11-17)21-18(24)12-13-19-22-20(23-27-19)14-4-8-16(25-2)9-5-14/h4-11H,3,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7306 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.52508	SlogP: 3.71517	Reactive groups: 0

Topological Properties
Globularity: 0.0201739	Sterimol/B1: 3.23212	Sterimol/B2: 3.3052	Sterimol/B3: 3.74227
Sterimol/B4: 5.42743	Sterimol/L: 24.2598

Surface and Volume Properties
Accessible surface: 683.205	Positive charged surface: 455.187	Negative charged surface: 228.018	Volume: 350.625
Hydrophobic surface: 552.196	Hydrophilic surface: 131.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.