MMsINC Database Search


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

MMsINC code: MMs03964702

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCC=C)c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C14H16N2O/c1-4-7-15-14(17)13-9-11-8-10(2)5-6-12(11)16(13)3/h4-6,8-9H,1,7H2,2-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6078 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.83799	SlogP: 2.76172	Reactive groups: 0

Topological Properties
Globularity: 0.0183638	Sterimol/B1: 2.39652	Sterimol/B2: 2.67506	Sterimol/B3: 2.67712
Sterimol/B4: 6.85923	Sterimol/L: 15.4102

Surface and Volume Properties
Accessible surface: 485.033	Positive charged surface: 298.743	Negative charged surface: 180.38	Volume: 241.375
Hydrophobic surface: 379.29	Hydrophilic surface: 105.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.