MMsINC Database Search


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

MMsINC code: MMs03096506

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O1CCN2C(CCCC2)C1c1ccccc1

InChI:

InChI=1/C14H19NO/c1-2-6-12(7-3-1)14-13-8-4-5-9-15(13)10-11-16-14/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2529 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.30196	SlogP: 2.7079	Reactive groups: 0

Topological Properties
Globularity: 0.151408	Sterimol/B1: 3.12372	Sterimol/B2: 3.8375	Sterimol/B3: 4.43168
Sterimol/B4: 5.64954	Sterimol/L: 12.2946

Surface and Volume Properties
Accessible surface: 435.345	Positive charged surface: 326.045	Negative charged surface: 109.3	Volume: 229
Hydrophobic surface: 426.926	Hydrophilic surface: 8.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03096507
PUBCHEM-ZINC04178263