MMsINC Database Search


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

MMsINC code: MMs02864732

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(C(c1ccccc1)c1ncccc1)CC

InChI:

InChI=1/C15H15NO/c1-2-14(17)15(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-11,15H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8706 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.49763	SlogP: 3.1926	Reactive groups: 1

Topological Properties
Globularity: 0.290958	Sterimol/B1: 2.11484	Sterimol/B2: 3.14857	Sterimol/B3: 4.45934
Sterimol/B4: 8.9575	Sterimol/L: 10.9513

Surface and Volume Properties
Accessible surface: 467.983	Positive charged surface: 293.539	Negative charged surface: 174.444	Volume: 236.75
Hydrophobic surface: 428.83	Hydrophilic surface: 39.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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.