MMsINC Database Search


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

MMsINC code: MMs01047213

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)N2C1CCC2)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H21N3O3/c1-2-12-5-7-13(8-6-12)18-15(21)10-19-11-16(22)20-9-3-4-14(20)17(19)23/h5-8,14H,2-4,9-11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.049 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.41049	SlogP: 1.02067	Reactive groups: 0

Topological Properties
Globularity: 0.0685653	Sterimol/B1: 3.29111	Sterimol/B2: 3.45537	Sterimol/B3: 5.0679
Sterimol/B4: 6.26466	Sterimol/L: 16.5385

Surface and Volume Properties
Accessible surface: 569.148	Positive charged surface: 397.152	Negative charged surface: 171.995	Volume: 304.375
Hydrophobic surface: 432.768	Hydrophilic surface: 136.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.