MMsINC Database Search


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

MMsINC code: MMs00476920

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1nn(Cc2ccccc2C)c(c1)C

InChI:

InChI=1/C20H23N3O2/c1-13-7-3-4-8-15(13)12-22-14(2)11-18(21-22)23-19(24)16-9-5-6-10-17(16)20(23)25/h3-4,7-8,11,16-17H,5-6,9-10,12H2,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2907 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.30943	SlogP: 3.49424	Reactive groups: 0

Topological Properties
Globularity: 0.0754802	Sterimol/B1: 2.4994	Sterimol/B2: 3.06306	Sterimol/B3: 4.50625
Sterimol/B4: 7.70773	Sterimol/L: 15.9971

Surface and Volume Properties
Accessible surface: 572.731	Positive charged surface: 369.529	Negative charged surface: 203.202	Volume: 335.375
Hydrophobic surface: 491.883	Hydrophilic surface: 80.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.