MMsINC Database Search


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

MMsINC code: MMs00715321

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NCCCCNC(=O)c1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H28N2O2/c1-15-7-9-19(13-17(15)3)21(25)23-11-5-6-12-24-22(26)20-10-8-16(2)18(4)14-20/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3283 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.7707	SlogP: 3.86028	Reactive groups: 0

Topological Properties
Globularity: 0.0053266	Sterimol/B1: 2.37934	Sterimol/B2: 2.51207	Sterimol/B3: 2.75367
Sterimol/B4: 5.50706	Sterimol/L: 23.2281

Surface and Volume Properties
Accessible surface: 702.565	Positive charged surface: 441.117	Negative charged surface: 261.448	Volume: 371.5
Hydrophobic surface: 617.272	Hydrophilic surface: 85.293

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.