MMsINC Database Search


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

MMsINC code: MMs02339239

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1cc2c(CC(NCc3ccccc3)C2O)cc1

InChI:

InChI=1/C17H19NO2/c1-20-14-8-7-13-9-16(17(19)15(13)10-14)18-11-12-5-3-2-4-6-12/h2-8,10,16-19H,9,11H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9714 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -2.92499	SlogP: 2.80497	Reactive groups: 0

Topological Properties
Globularity: 0.03214	Sterimol/B1: 2.52312	Sterimol/B2: 3.72965	Sterimol/B3: 4.05627
Sterimol/B4: 4.46971	Sterimol/L: 18.1013

Surface and Volume Properties
Accessible surface: 538.545	Positive charged surface: 356.685	Negative charged surface: 181.859	Volume: 275.25
Hydrophobic surface: 467.682	Hydrophilic surface: 70.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02339240
NCID-ZINC01712553