MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03499624

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccccc1OCC

InChI:

InChI=1/C20H21N3O3/c1-3-24-17-7-5-4-6-15(17)11-21-20-22-12-16(23(20)2)14-8-9-18-19(10-14)26-13-25-18/h4-10,12H,3,11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5491 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.77708	SlogP: 4.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0707854	Sterimol/B1: 2.32899	Sterimol/B2: 4.16861	Sterimol/B3: 4.20347
Sterimol/B4: 8.61542	Sterimol/L: 18.9763

Surface and Volume Properties
Accessible surface: 635.823	Positive charged surface: 448.122	Negative charged surface: 187.702	Volume: 340.875
Hydrophobic surface: 515.231	Hydrophilic surface: 120.592

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.