MMsINC Database Search


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

MMsINC code: MMs02711102

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(N\N=C/1\CC(CCC\1)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C17H23N3O2/c1-3-16(21)18-14-9-7-13(8-10-14)17(22)20-19-15-6-4-5-12(2)11-15/h7-10,12H,3-6,11H2,1-2H3,(H,18,21)(H,20,22)/b19-15+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0776 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.82693	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.0192713	Sterimol/B1: 2.26907	Sterimol/B2: 2.68569	Sterimol/B3: 3.73216
Sterimol/B4: 7.26866	Sterimol/L: 19.2752

Surface and Volume Properties
Accessible surface: 594.19	Positive charged surface: 397.718	Negative charged surface: 196.472	Volume: 303.625
Hydrophobic surface: 445.357	Hydrophilic surface: 148.833

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.