MMsINC Database Search


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

MMsINC code: MMs02419233

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

OCC1(CCC=CC1)CN(Cc1ccccc1)C

InChI:

InChI=1/C16H23NO/c1-17(12-15-8-4-2-5-9-15)13-16(14-18)10-6-3-7-11-16/h2-6,8-9,18H,7,10-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5856 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -1.9384	SlogP: 3.1036	Reactive groups: 0

Topological Properties
Globularity: 0.140843	Sterimol/B1: 2.10641	Sterimol/B2: 3.72918	Sterimol/B3: 4.169
Sterimol/B4: 7.08285	Sterimol/L: 13.7953

Surface and Volume Properties
Accessible surface: 474.831	Positive charged surface: 345.704	Negative charged surface: 129.127	Volume: 269
Hydrophobic surface: 403.399	Hydrophilic surface: 71.432

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

MMs02419234
NCID-ZINC04962531