MMsINC Database Search


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

MMsINC code: MMs01181084

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1c2c(cc1CN(C(=O)c1cccnc1)CC1CCCCC1)cccc2

InChI:

InChI=1/C22H24N2O2/c25-22(19-10-6-12-23-14-19)24(15-17-7-2-1-3-8-17)16-20-13-18-9-4-5-11-21(18)26-20/h4-6,9-14,17H,1-3,7-8,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.535 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.7074	SlogP: 5.3169	Reactive groups: 0

Topological Properties
Globularity: 0.0597705	Sterimol/B1: 2.90859	Sterimol/B2: 3.57213	Sterimol/B3: 3.86114
Sterimol/B4: 9.67852	Sterimol/L: 15.6576

Surface and Volume Properties
Accessible surface: 609.357	Positive charged surface: 403.32	Negative charged surface: 199.698	Volume: 347.375
Hydrophobic surface: 559.115	Hydrophilic surface: 50.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.