MMsINC Database Search


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

MMsINC code: MMs02984700

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(N)c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C11H14N2O2/c1-2-4-10(14)13-9-6-3-5-8(7-9)11(12)15/h3,5-7H,2,4H2,1H3,(H2,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.661 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.56344	SlogP: 1.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0217362	Sterimol/B1: 2.84734	Sterimol/B2: 2.85664	Sterimol/B3: 3.84038
Sterimol/B4: 5.24216	Sterimol/L: 13.7539

Surface and Volume Properties
Accessible surface: 436.104	Positive charged surface: 284.1	Negative charged surface: 152.004	Volume: 203.875
Hydrophobic surface: 263.868	Hydrophilic surface: 172.236

Pharmacophoric Properties
Hydrogen bond donors: 2	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.