MMsINC Database Search


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

MMsINC code: MMs00618332

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)C(C)C

InChI:

InChI=1/C16H17NO/c1-10(2)16(18)17-14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10H,6-7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6226 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.72155	SlogP: 3.53284	Reactive groups: 0

Topological Properties
Globularity: 0.0271485	Sterimol/B1: 2.55739	Sterimol/B2: 3.27073	Sterimol/B3: 3.92824
Sterimol/B4: 6.09192	Sterimol/L: 14.1435

Surface and Volume Properties
Accessible surface: 468.527	Positive charged surface: 292.985	Negative charged surface: 165.104	Volume: 247.5
Hydrophobic surface: 402.036	Hydrophilic surface: 66.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.