MMsINC Database Search


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

MMsINC code: MMs03086545

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(\C=C\c1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C16H15NO/c1-2-13-6-8-14(9-7-13)16(18)11-10-15-5-3-4-12-17-15/h3-12H,2H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1407 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.84743	SlogP: 3.54007	Reactive groups: 1

Topological Properties
Globularity: 0.0152649	Sterimol/B1: 2.07445	Sterimol/B2: 3.42893	Sterimol/B3: 3.46852
Sterimol/B4: 5.469	Sterimol/L: 16.7734

Surface and Volume Properties
Accessible surface: 498.506	Positive charged surface: 291.098	Negative charged surface: 207.408	Volume: 250.625
Hydrophobic surface: 427.455	Hydrophilic surface: 71.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03086546
PUBCHEM-ZINC03996450