MMsINC Database Search


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

MMsINC code: MMs00873769

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)CCCCC)cc1

InChI:

InChI=1/C19H20N2O2/c1-2-3-4-9-18-20-17-8-6-5-7-16(17)19(23)21(18)14-10-12-15(22)13-11-14/h5-8,10-13,22H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5863 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.30216	SlogP: 4.6629	Reactive groups: 0

Topological Properties
Globularity: 0.0745412	Sterimol/B1: 3.56053	Sterimol/B2: 3.62375	Sterimol/B3: 5.21598
Sterimol/B4: 9.15707	Sterimol/L: 14.9531

Surface and Volume Properties
Accessible surface: 581.262	Positive charged surface: 382.103	Negative charged surface: 199.159	Volume: 308.125
Hydrophobic surface: 468.844	Hydrophilic surface: 112.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.