MMsINC Database Search


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

MMsINC code: MMs00258635

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1nc(CC)c(-c2[nH]c3c(cccc3)c2C(=O)C(=O)N(C)C)c1C

InChI:

InChI=1/C18H19N3O3/c1-5-12-14(10(2)24-20-12)16-15(17(22)18(23)21(3)4)11-8-6-7-9-13(11)19-16/h6-9,19H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4584 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.91635	SlogP: 2.96459	Reactive groups: 0

Topological Properties
Globularity: 0.43141	Sterimol/B1: 2.49239	Sterimol/B2: 3.21388	Sterimol/B3: 7.78916
Sterimol/B4: 8.08625	Sterimol/L: 12.6802

Surface and Volume Properties
Accessible surface: 554.321	Positive charged surface: 370.186	Negative charged surface: 180.803	Volume: 312.625
Hydrophobic surface: 471.059	Hydrophilic surface: 83.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.