MMsINC Database Search


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

MMsINC code: MMs03677796

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

Oc1cc(ccc1)CNCCc1ccccc1

InChI:

InChI=1/C15H17NO/c17-15-8-4-7-14(11-15)12-16-10-9-13-5-2-1-3-6-13/h1-8,11,16-17H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3945 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.5928	SlogP: 2.99087	Reactive groups: 0

Topological Properties
Globularity: 0.031956	Sterimol/B1: 2.7388	Sterimol/B2: 3.36871	Sterimol/B3: 3.72266
Sterimol/B4: 4.04349	Sterimol/L: 16.361

Surface and Volume Properties
Accessible surface: 500.456	Positive charged surface: 308.8	Negative charged surface: 191.655	Volume: 244.75
Hydrophobic surface: 427.321	Hydrophilic surface: 73.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03677797
PUBCHEM-ZINC06344182