MMsINC Database Search


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

MMsINC code: MMs02850360

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(C(c1ccccc1CO)c1ccccc1)CCN(C)C

InChI:

InChI=1/C18H23NO2/c1-19(2)12-13-21-18(15-8-4-3-5-9-15)17-11-7-6-10-16(17)14-20/h3-11,18,20H,12-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8065 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -2.93789	SlogP: 3.2084	Reactive groups: 0

Topological Properties
Globularity: 0.256145	Sterimol/B1: 2.90921	Sterimol/B2: 4.73095	Sterimol/B3: 5.96129
Sterimol/B4: 6.86223	Sterimol/L: 12.5075

Surface and Volume Properties
Accessible surface: 553.887	Positive charged surface: 403.22	Negative charged surface: 150.667	Volume: 301.75
Hydrophobic surface: 499.996	Hydrophilic surface: 53.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02850361
PUBCHEM-ZINC02013134