MMsINC Database Search


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

MMsINC code: MMs00809696

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1C)C)C

InChI:

InChI=1/C22H24N2O2/c1-15-9-10-17(16(2)13-15)21-14-19(22(25)23-11-6-12-26-3)18-7-4-5-8-20(18)24-21/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9848 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.80698	SlogP: 4.28494	Reactive groups: 0

Topological Properties
Globularity: 0.0383977	Sterimol/B1: 2.15826	Sterimol/B2: 2.96335	Sterimol/B3: 4.20247
Sterimol/B4: 12.2806	Sterimol/L: 17.0729

Surface and Volume Properties
Accessible surface: 654.468	Positive charged surface: 438.98	Negative charged surface: 206.489	Volume: 358.125
Hydrophobic surface: 599.528	Hydrophilic surface: 54.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.