MMsINC Database Search


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

MMsINC code: MMs00405379

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1cc(C)c(NCc2ncccc2)cc1

InChI:

InChI=1/C14H14N2O2/c1-10-8-11(14(17)18)5-6-13(10)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6304 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.97389	SlogP: 2.96672	Reactive groups: 0

Topological Properties
Globularity: 0.0522428	Sterimol/B1: 2.22303	Sterimol/B2: 3.32549	Sterimol/B3: 3.88203
Sterimol/B4: 6.34614	Sterimol/L: 15.8838

Surface and Volume Properties
Accessible surface: 480.788	Positive charged surface: 299.859	Negative charged surface: 180.929	Volume: 236.625
Hydrophobic surface: 362.641	Hydrophilic surface: 118.147

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00405380
ASINEX-ZINC04935142