MMsINC Database Search


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

MMsINC code: MMs01869182

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C)C)C(n1c2c(c3c1cccc3)cccc2)C(O)C

InChI:

InChI=1/C18H21NO2/c1-12(2)21-18(13(3)20)19-16-10-6-4-8-14(16)15-9-5-7-11-17(15)19/h4-13,18,20H,1-3H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7599 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.21793	SlogP: 4.1944	Reactive groups: 0

Topological Properties
Globularity: 0.260558	Sterimol/B1: 2.24886	Sterimol/B2: 4.50327	Sterimol/B3: 7.07529
Sterimol/B4: 7.27483	Sterimol/L: 12.9122

Surface and Volume Properties
Accessible surface: 520.226	Positive charged surface: 299.776	Negative charged surface: 209.658	Volume: 293.875
Hydrophobic surface: 434.213	Hydrophilic surface: 86.013

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