MMsINC Database Search


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

MMsINC code: MMs01237325

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O1C(=NC(C2=NCCCCC2)C1=O)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c18-15-13(12-9-5-2-6-10-16-12)17-14(19-15)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8855 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.77993	SlogP: 2.3736	Reactive groups: 0

Topological Properties
Globularity: 0.0687322	Sterimol/B1: 2.93005	Sterimol/B2: 3.49786	Sterimol/B3: 4.31204
Sterimol/B4: 5.27278	Sterimol/L: 15.1318

Surface and Volume Properties
Accessible surface: 485.386	Positive charged surface: 312.647	Negative charged surface: 172.739	Volume: 250.25
Hydrophobic surface: 408.842	Hydrophilic surface: 76.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.