MMsINC Database Search


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

MMsINC code: MMs01144221

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N\N=C\c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-12-8-9-14(10-13(12)2)11-17-18-16(19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6524 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.48599	SlogP: 3.06734	Reactive groups: 0

Topological Properties
Globularity: 0.00409093	Sterimol/B1: 2.10308	Sterimol/B2: 2.51206	Sterimol/B3: 3.03598
Sterimol/B4: 5.19905	Sterimol/L: 17.4436

Surface and Volume Properties
Accessible surface: 524.008	Positive charged surface: 295.135	Negative charged surface: 228.872	Volume: 261.5
Hydrophobic surface: 446.541	Hydrophilic surface: 77.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.