MMsINC Database Search


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

MMsINC code: MMs02346748

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

OC(CC(C)c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-13(12-18(21)15-8-4-3-5-9-15)19-14(2)20-17-11-7-6-10-16(17)19/h3-11,13,18,20-21H,12H2,1-2H3/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4153 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.30555	SlogP: 4.79902	Reactive groups: 0

Topological Properties
Globularity: 0.155724	Sterimol/B1: 1.969	Sterimol/B2: 3.6555	Sterimol/B3: 4.8232
Sterimol/B4: 8.52397	Sterimol/L: 14.2961

Surface and Volume Properties
Accessible surface: 530.48	Positive charged surface: 305.978	Negative charged surface: 221.087	Volume: 296.625
Hydrophobic surface: 450.43	Hydrophilic surface: 80.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.