MMsINC Database Search


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

MMsINC code: MMs00482817

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(C(=O)C(N)Cc1c2c([nH]c1)cccc2)CC=C

InChI:

InChI=1/C14H16N2O2/c1-2-7-18-14(17)12(15)8-10-9-16-13-6-4-3-5-11(10)13/h2-6,9,12,16H,1,7-8,15H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1018 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.30557	SlogP: 1.76687	Reactive groups: 0

Topological Properties
Globularity: 0.0436562	Sterimol/B1: 3.11224	Sterimol/B2: 3.1837	Sterimol/B3: 3.46174
Sterimol/B4: 6.18318	Sterimol/L: 15.0845

Surface and Volume Properties
Accessible surface: 497.386	Positive charged surface: 306.765	Negative charged surface: 186.312	Volume: 245.625
Hydrophobic surface: 309.761	Hydrophilic surface: 187.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00482818
BACHEM-ZINC02244317