MMsINC Database Search


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

MMsINC code: MMs00061583

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

Oc1c(cc(cc1C)CN1CCCCC1)C

InChI:

InChI=1/C14H21NO/c1-11-8-13(9-12(2)14(11)16)10-15-6-4-3-5-7-15/h8-9,16H,3-7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0796 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -1.96947	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.116462	Sterimol/B1: 2.24622	Sterimol/B2: 2.83351	Sterimol/B3: 4.45266
Sterimol/B4: 6.97893	Sterimol/L: 12.9246

Surface and Volume Properties
Accessible surface: 465.413	Positive charged surface: 353.266	Negative charged surface: 112.147	Volume: 240.375
Hydrophobic surface: 422.52	Hydrophilic surface: 42.893

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

MMs00061584
ASINEX-ZINC00036218