MMsINC Database Search


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

MMsINC code: MMs02915503

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(NC1CCCCCCC1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H28N2O/c1-18-10-9-11-19(16-18)24-17-22(21-14-7-8-15-23(21)27-24)25(28)26-20-12-5-3-2-4-6-13-20/h7-11,14-17,20H,2-6,12-13H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.178 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -7.49023	SlogP: 6.05292	Reactive groups: 0

Topological Properties
Globularity: 0.0431214	Sterimol/B1: 3.6717	Sterimol/B2: 4.08595	Sterimol/B3: 4.1507
Sterimol/B4: 9.1022	Sterimol/L: 17.7227

Surface and Volume Properties
Accessible surface: 658.452	Positive charged surface: 408.042	Negative charged surface: 240.239	Volume: 382.875
Hydrophobic surface: 616.565	Hydrophilic surface: 41.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.