MMsINC Database Search


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

MMsINC code: MMs01221042

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O1N=C(CC1CN(C(=O)CC(C)(C)C)CC=C)c1cccnc1

InChI:

InChI=1/C18H25N3O2/c1-5-9-21(17(22)11-18(2,3)4)13-15-10-16(20-23-15)14-7-6-8-19-12-14/h5-8,12,15H,1,9-11,13H2,2-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2268 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.00756	SlogP: 3.0254	Reactive groups: 0

Topological Properties
Globularity: 0.0700857	Sterimol/B1: 2.05485	Sterimol/B2: 3.53784	Sterimol/B3: 4.87627
Sterimol/B4: 7.83351	Sterimol/L: 17.7571

Surface and Volume Properties
Accessible surface: 598.523	Positive charged surface: 406.167	Negative charged surface: 192.355	Volume: 328
Hydrophobic surface: 428.999	Hydrophilic surface: 169.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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.