MMsINC Database Search


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

MMsINC code: MMs02228903

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OC(CC1NCCCC1)c1ccccc1

InChI:

InChI=1/C13H19NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0425 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.87876	SlogP: 2.3477	Reactive groups: 0

Topological Properties
Globularity: 0.0851105	Sterimol/B1: 2.97743	Sterimol/B2: 3.41992	Sterimol/B3: 3.5041
Sterimol/B4: 3.69854	Sterimol/L: 14.2414

Surface and Volume Properties
Accessible surface: 442.52	Positive charged surface: 310.558	Negative charged surface: 131.962	Volume: 222.625
Hydrophobic surface: 399.998	Hydrophilic surface: 42.522

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02228904
NCID-ZINC01567966