MMsINC Database Search


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

MMsINC code: MMs03211457

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C20H21NO2/c1-4-21(5-2)16-11-12-17-14(3)19(15-9-7-6-8-10-15)20(22)23-18(17)13-16/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.137 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.46072	SlogP: 4.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0527443	Sterimol/B1: 2.4114	Sterimol/B2: 2.47716	Sterimol/B3: 4.45621
Sterimol/B4: 6.40604	Sterimol/L: 16.5197

Surface and Volume Properties
Accessible surface: 566.174	Positive charged surface: 344.261	Negative charged surface: 221.914	Volume: 313.75
Hydrophobic surface: 450.008	Hydrophilic surface: 116.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.