MMsINC Database Search


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

MMsINC code: MMs01710941

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(Nc1ccccc1C(CC)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-3-15(2)17-8-4-7-11-20(17)23-21(24)13-12-16-14-22-19-10-6-5-9-18(16)19/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.613 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.29429	SlogP: 5.25267	Reactive groups: 0

Topological Properties
Globularity: 0.0912658	Sterimol/B1: 2.08024	Sterimol/B2: 2.46937	Sterimol/B3: 5.82713
Sterimol/B4: 8.66458	Sterimol/L: 16.207

Surface and Volume Properties
Accessible surface: 620.009	Positive charged surface: 386.984	Negative charged surface: 227.892	Volume: 336.75
Hydrophobic surface: 500.478	Hydrophilic surface: 119.531

Pharmacophoric Properties
Hydrogen bond donors: 2	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.