MMsINC Database Search


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

MMsINC code: MMs00434387

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\Nc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C20H21N3O2/c1-4-25-20-11-15(6-8-19(20)24)12-21-23-18-10-14(3)22-17-7-5-13(2)9-16(17)18/h5-12,24H,4H2,1-3H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.748 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.3984	SlogP: 4.40194	Reactive groups: 0

Topological Properties
Globularity: 0.00693284	Sterimol/B1: 2.41771	Sterimol/B2: 2.51542	Sterimol/B3: 3.44361
Sterimol/B4: 8.24975	Sterimol/L: 17.8937

Surface and Volume Properties
Accessible surface: 645.384	Positive charged surface: 416.603	Negative charged surface: 222.812	Volume: 335.5
Hydrophobic surface: 514.634	Hydrophilic surface: 130.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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.