MMsINC Database Search


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

MMsINC code: MMs03716527

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CCCOC

InChI:

InChI=1/C19H23N3O3/c1-12-18-14(13-6-3-4-7-15(13)20-18)10-16-19(24)21(8-5-9-25-2)11-17(23)22(12)16/h3-4,6-7,12,16,20H,5,8-11H2,1-2H3/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.605 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.93875	SlogP: 1.95637	Reactive groups: 0

Topological Properties
Globularity: 0.0483429	Sterimol/B1: 2.38508	Sterimol/B2: 2.44857	Sterimol/B3: 4.56385
Sterimol/B4: 8.87438	Sterimol/L: 17.6306

Surface and Volume Properties
Accessible surface: 593.297	Positive charged surface: 430.043	Negative charged surface: 157.2	Volume: 328.25
Hydrophobic surface: 488.511	Hydrophilic surface: 104.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.