MMsINC Database Search


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

MMsINC code: MMs02821550

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OCCN(C)c1ccc(cc1)C

InChI:

InChI=1/C10H15NO/c1-9-3-5-10(6-4-9)11(2)7-8-12/h3-6,12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9263 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.58367	SlogP: 1.42352	Reactive groups: 0

Topological Properties
Globularity: 0.0838034	Sterimol/B1: 3.06724	Sterimol/B2: 3.12131	Sterimol/B3: 3.29067
Sterimol/B4: 4.25563	Sterimol/L: 11.6013

Surface and Volume Properties
Accessible surface: 384.623	Positive charged surface: 287.086	Negative charged surface: 97.5367	Volume: 180.5
Hydrophobic surface: 333.243	Hydrophilic surface: 51.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.