MMsINC Database Search


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

MMsINC code: MMs02905187

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

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

InChI:

InChI=1/C18H21NO/c1-13(20-18(2,3)4)19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19/h5-13H,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9908 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.74768	SlogP: 5.2236	Reactive groups: 0

Topological Properties
Globularity: 0.25125	Sterimol/B1: 2.0032	Sterimol/B2: 5.90981	Sterimol/B3: 5.95815
Sterimol/B4: 6.49985	Sterimol/L: 11.5353

Surface and Volume Properties
Accessible surface: 499.264	Positive charged surface: 293.88	Negative charged surface: 197.181	Volume: 287.5
Hydrophobic surface: 430.426	Hydrophilic surface: 68.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.