MMsINC Database Search


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

MMsINC code: MMs00419815

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(NC(=O)C)ccc1)C(C)(C)C

InChI:

InChI=1/C17H23N3O3/c1-11(21)18-13-6-5-7-14(9-13)19-16(23)12-8-15(22)20(10-12)17(2,3)4/h5-7,9,12H,8,10H2,1-4H3,(H,18,21)(H,19,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6396 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.63187	SlogP: 2.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0450358	Sterimol/B1: 2.99712	Sterimol/B2: 3.11885	Sterimol/B3: 4.39303
Sterimol/B4: 6.28309	Sterimol/L: 18.4897

Surface and Volume Properties
Accessible surface: 583.835	Positive charged surface: 381.932	Negative charged surface: 201.903	Volume: 310.625
Hydrophobic surface: 419.237	Hydrophilic surface: 164.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.