MMsINC Database Search


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

MMsINC code: MMs01123172

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)NC(C)(C)C)-c1ccccc1

InChI:

InChI=1/C17H22N4O2/c1-17(2,3)19-16(22)21-11-7-10-13(21)15-18-14(20-23-15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.076 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -4.5991	SlogP: 3.4771	Reactive groups: 0

Topological Properties
Globularity: 0.0931119	Sterimol/B1: 2.51978	Sterimol/B2: 3.14061	Sterimol/B3: 4.30839
Sterimol/B4: 8.7107	Sterimol/L: 16.1406

Surface and Volume Properties
Accessible surface: 586.189	Positive charged surface: 376.956	Negative charged surface: 209.234	Volume: 309.5
Hydrophobic surface: 477.103	Hydrophilic surface: 109.086

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.