MMsINC Database Search


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

MMsINC code: MMs00617428

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC

InChI:

InChI=1/C19H18N2O2/c1-3-20-19(22)16-12-18(13-8-10-14(23-2)11-9-13)21-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1343 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.89232	SlogP: 3.6601	Reactive groups: 0

Topological Properties
Globularity: 0.00924918	Sterimol/B1: 2.34676	Sterimol/B2: 2.42692	Sterimol/B3: 2.54823
Sterimol/B4: 11.3312	Sterimol/L: 15.7227

Surface and Volume Properties
Accessible surface: 566.598	Positive charged surface: 360.949	Negative charged surface: 195.737	Volume: 303.625
Hydrophobic surface: 479.123	Hydrophilic surface: 87.475

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.