MMsINC Database Search


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

MMsINC code: MMs02448771

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O\N=C(/Cc1ccc(cc1)C)\Cc1ccccc1

InChI:

InChI=1/C16H17NO/c1-13-7-9-15(10-8-13)12-16(17-18)11-14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8079 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.86977	SlogP: 3.61036	Reactive groups: 0

Topological Properties
Globularity: 0.129825	Sterimol/B1: 2.98443	Sterimol/B2: 3.58822	Sterimol/B3: 4.27736
Sterimol/B4: 4.89633	Sterimol/L: 14.4109

Surface and Volume Properties
Accessible surface: 495.228	Positive charged surface: 313.814	Negative charged surface: 181.414	Volume: 254.25
Hydrophobic surface: 440.525	Hydrophilic surface: 54.703

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.