MMsINC Database Search


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

MMsINC code: MMs01173245

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NC(C)c1ccccc1)C

InChI:

InChI=1/C18H20N2O2/c1-13-9-7-8-12-16(13)17(21)20-18(22-3)19-14(2)15-10-5-4-6-11-15/h4-12,14H,1-3H3,(H,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5646 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.65894	SlogP: 3.58392	Reactive groups: 0

Topological Properties
Globularity: 0.125035	Sterimol/B1: 2.36386	Sterimol/B2: 2.63717	Sterimol/B3: 5.2899
Sterimol/B4: 8.89136	Sterimol/L: 15.0211

Surface and Volume Properties
Accessible surface: 569.883	Positive charged surface: 358.047	Negative charged surface: 211.836	Volume: 306.25
Hydrophobic surface: 519.519	Hydrophilic surface: 50.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.