MMsINC Database Search


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

MMsINC code: MMs01139276

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(N(Cc1n(ccc1)Cc1ccccc1)CCCC)\C=C\c1ccccc1

InChI:

InChI=1/C25H28N2O/c1-2-3-18-27(25(28)17-16-22-11-6-4-7-12-22)21-24-15-10-19-26(24)20-23-13-8-5-9-14-23/h4-17,19H,2-3,18,20-21H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2739 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -5.00099	SlogP: 5.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0780748	Sterimol/B1: 2.3261	Sterimol/B2: 3.42231	Sterimol/B3: 5.10573
Sterimol/B4: 9.36529	Sterimol/L: 19.5096

Surface and Volume Properties
Accessible surface: 697.327	Positive charged surface: 409.817	Negative charged surface: 287.51	Volume: 400.875
Hydrophobic surface: 618.235	Hydrophilic surface: 79.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.