MMsINC Database Search


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

MMsINC code: MMs02344870

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C(=O)C)C1CC(N(C)C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-15(22)23-18-13-19(16-9-5-3-6-10-16)21(2)20(14-18)17-11-7-4-8-12-17/h3-12,18-20H,13-14H2,1-2H3/t18-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1462 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.99214	SlogP: 4.3173	Reactive groups: 0

Topological Properties
Globularity: 0.157451	Sterimol/B1: 2.29634	Sterimol/B2: 2.86138	Sterimol/B3: 4.47447
Sterimol/B4: 10.5519	Sterimol/L: 14.1769

Surface and Volume Properties
Accessible surface: 568.967	Positive charged surface: 359.83	Negative charged surface: 209.137	Volume: 320.25
Hydrophobic surface: 533.661	Hydrophilic surface: 35.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02344871
NCID-ZINC01719799