MMsINC Database Search


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

MMsINC code: MMs03401282

Type: Neutral
Formula: C₂₈H₃₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(C)C)c1ccc(cc1)C(C)(C)
C

InChI:

InChI=1/C28H32N2O/c1-20(2)22-12-10-21(11-13-22)18-30-26-9-7-6-8-25(26)29-27(30)19-31-24-16-14-23(15-17-24)28(3,4)5/h6-17,20H,18-19H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.606 kcal/mol

Physical Properties
Molecular Weight: 413.585 g/mol	logS: -8.61614	SlogP: 7.0364	Reactive groups: 0

Topological Properties
Globularity: 0.0690046	Sterimol/B1: 2.39172	Sterimol/B2: 3.80692	Sterimol/B3: 4.38949
Sterimol/B4: 11.8347	Sterimol/L: 17.3567

Surface and Volume Properties
Accessible surface: 751.375	Positive charged surface: 486.965	Negative charged surface: 264.411	Volume: 444.625
Hydrophobic surface: 601.931	Hydrophilic surface: 149.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.