MMsINC Database Search


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MMsINC code: MMs00804381

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1C)-c1ccccc1OCC

InChI:

InChI=1/C20H21N3O3/c1-3-25-17-11-7-5-9-15(17)20-22-19(26-23-20)13-12-18(24)21-16-10-6-4-8-14(16)2/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)=97.3285 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.63517	SlogP: 4.01499	Reactive groups: 0

Topological Properties
Globularity: 0.0460704	Sterimol/B1: 2.01149	Sterimol/B2: 3.37708	Sterimol/B3: 4.62894
Sterimol/B4: 8.56562	Sterimol/L: 19.2698

Surface and Volume Properties
Accessible surface: 661.039	Positive charged surface: 415.635	Negative charged surface: 245.404	Volume: 341.125
Hydrophobic surface: 563.16	Hydrophilic surface: 97.879

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.