MMsINC Database Search


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

MMsINC code: MMs00603335

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

OC(C\N=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-11,15,17H,12H2/b16-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3547 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.05112	SlogP: 2.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0257481	Sterimol/B1: 3.17635	Sterimol/B2: 3.19054	Sterimol/B3: 3.5227
Sterimol/B4: 4.05413	Sterimol/L: 16.3942

Surface and Volume Properties
Accessible surface: 484.432	Positive charged surface: 281.63	Negative charged surface: 202.801	Volume: 236.75
Hydrophobic surface: 433.409	Hydrophilic surface: 51.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.