MMsINC Database Search


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

MMsINC code: MMs01232507

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

Oc1cc(NC(=O)c2c3CCCCc3nc3c2cccc3)ccc1

InChI:

InChI=1/C20H18N2O2/c23-14-7-5-6-13(12-14)21-20(24)19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1,3,5-8,10,12,23H,2,4,9,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9915 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.67027	SlogP: 4.07144	Reactive groups: 0

Topological Properties
Globularity: 0.0702701	Sterimol/B1: 2.75609	Sterimol/B2: 3.37259	Sterimol/B3: 3.62342
Sterimol/B4: 9.53048	Sterimol/L: 14.439

Surface and Volume Properties
Accessible surface: 560.633	Positive charged surface: 338.933	Negative charged surface: 217.071	Volume: 308
Hydrophobic surface: 461.186	Hydrophilic surface: 99.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.