MMsINC Database Search


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

MMsINC code: MMs01121002

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(\N=C\1/c2c([nH]c(C)c2CC)CCC/1)C(=O)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-3-14-12(2)19-15-10-7-11-16(17(14)15)20-22-18(21)13-8-5-4-6-9-13/h4-6,8-9,19H,3,7,10-11H2,1-2H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1148 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.8338	SlogP: 3.78286	Reactive groups: 0

Topological Properties
Globularity: 0.0334565	Sterimol/B1: 2.09096	Sterimol/B2: 2.48219	Sterimol/B3: 4.11519
Sterimol/B4: 8.3888	Sterimol/L: 16.6535

Surface and Volume Properties
Accessible surface: 557.376	Positive charged surface: 366.063	Negative charged surface: 191.313	Volume: 299.625
Hydrophobic surface: 460.864	Hydrophilic surface: 96.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.